The chemical database for the natural resource damage assessment model system

Oil & Chemical Pollution 5 (1989) 165-193

The Chemical Database for the Natural Resource Damage Assessment Model System

S h i h - s h i n g Feng, M a r k R e e d & D e b o r a h P. F r e n c h Applied Science Associates, Inc., 70 Dean Knauss Drive, Narragansett, Rhode Island 02882, USA

ABSTRACT A chemical database (PHYSCHEM) was created to supply parameters to a natural resource damage assessment model for marine and coastal environments. The database contains 18 parametric entries for each of 469 substances, including 9 crude oils and petroleum products. Sources" of parameters are also coded into the database. Procedures for selecting parameters from databases or estimating parameter values were quasiautomated through a classification coding system, such that chemicals could be automatically keyed to the correct estimation procedures. Quality control of physical/chemical parameters was achieved by comparing parameters contained in reference databases and literature with values obtained through various estimation procedures. Toxicological parameters were drawn from databases using an automated decision tree, based on levels of quality control applied to the original data. The final database is available m the public in hard copy and on floppy disk.

NOTATION Temperature correction constant for Pvp (K) ,AHv Heat of vaporization (cal/mol) (atm m3/mol) AHv, Heat of vaporization at T~ (cal/mol) Constant derived from dipole m o m e n t s Kf Koc Adsorbed/dissolved partition coefficient Octanol/water partition coefficient Kow 165 Oil & Chemical Pollution 0269-8579/89/$03.50© 1989 Elsevier Science Publishers Ltd, England. Printed in Ireland. C2

Shih-shing Feng, Mark Reed, Deborah P. French

166 IT/ mi

MW P1 R

S T T1

Tb tm

vs AZ AZb q

Constant for AHv correlation Relative stoichiometric multiplicities Molecular weight (g/tool) Vapor pressure at T1 (atm) Vapor pressure at 25 °C (atm) Gas constant = 1.987 (cal/mol K) (8.206 × l0 -5 atm m3/mol K) Solubility (mg/liter or tool/liter) Temperature (K) Reference temperature (K) Normal boiling point (K) Melting point (°C) Atomic volume (A3) Crystal volume (A3/molecule) Compressibility factor Compressibility factor at normal boiling point Viscosity (cp) (g/m s)

1 INTRODUCTION Potential environmental effects of chemical spills prompted passage by the United States federal government of the 1980 Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA). This act allows for compensation by a polluter to public and private parties for costs associated with spill response, as well as resulting damages to natural resources. CERCLA regulations also provide for simplified damage assessment methodologies using a numerical model system operating on a microcomputer (Reed et al., 1989). This paper describes a chemical database (PHYSCHEM), established to allow application of the CERCLA Type A model system to a variety of commonly spilled substances. The database was designed to supply parameters necessary for the estimation of physical fates and biological effects of a spilled substance: (1) (2) (3) (4) (5) (6) (7)

Chemical name CAS registry number Chemical code Chemical formula Molecular weight (g/mol) Density (g/cm 3) Vapor pressure (atm)

The chemical database for the NRDAM system

167

(s) Solubility (mg/liter) (9) Degradation rate in water (per day) (10) Degradation rate in sediments (per day) (11) Adsorbed/dissolved partition coefficient, Koc (12) Viscosity (cp) (g/m s) (13) ECs0 for phytoplankton (ppb) ('billion'-- 109) (14) ECs0 for zooplankton (ppb) (15) LCs0 for fish (ppb) (16) LCs0 for benthic invertebrates (ppb) (17) LCs0 for larvae of fish and benthic invertebrates (ppb) (18) Toxicity threshold at 30 °C (ppb) The chemical name, CAS registry number, chemical formula, density, vapor pressure, and solubility values were taken for most substances directly from the Oil and Hazardous Materials Technical Assistance Data System (OHMTADS) prepared by the US Environmental Protection Agency (US EPA). Other sources used for the chemical/physical properties include the Merck Index, CRC Handbook of Chemistry and Physics, Chemical Engineers' Handbook and the US National Library of Medicine's Toxicology Network (TOXNET). If a chemical parameter was not available or not known, it was estimated based upon the methods described in Lyman et al. (1982). The molecular weights were calculated from the chemical formula or were taken from other references. Values for Koc were taken from the QSAR (US EPA, 1986b) database. The approach used to generate Koc, if not available from QSAR, and other estimated chemical parameters depended on the classification of the chemical compound. A three digit chemical code was assigned to each chemical. The first digit designates the major category (1 = inorganic, 2 = organic, 3 = oil and oil product). The final two digits indicate the subgroup of the chemical within the major category. The key used to assign the chemical code is summarized in Tables 1, 2 and 3. The chemical substances included in PHYSCHEM are listed in Table 4. The parameter values and sources are included in the database, as listed in Economic Analysis and Applied Science Associates (1987).

2 ESTIMATION PROCEDURES Selected chemical parameters were sometimes unavailable from the databases and references cited above. In these cases, estimation procedures were used to complete the chemical data record. These

Shih-shing Feng~ Mark Reed, Deborah P. French

168

TABLE 1

Classification of Inorganic Compounds in PHYSCHEM Database Code

100 101 102 103 106 110 113 120 125 130 133 135 137 140 143 145 147 150 152 155 160 165 170 175 180

Group

Weak acids and bases Strong acids Strong bases (dry) Group Ia: Li, Na, K, Rb, Cs, Fr Group IIa: Be, Mg, Ca, Sr, Ba, Rn Group IVb: Ti, Zr, Hf First transition series: Sc, V, Cr, Mn, Fe, Co, Ni Second and third transition series: Nb, Ta, Mo, W, Tc, Re Platinum metals: Ru, Os, Rh, Ir, Pd, Pt Group Ib: Cu, Ag, Au Group IIb: Zn, Cd, Hg Group IIIa: B, A1 Group IIIa: Ga, In, T1 Group IVa: C, Si, Ge Group IVa: Sn, Pb Group Va: N, P Group Va: As, Sb, Bi Group Via: O, S Group Via: Se, Te, Po Group VIIa: F, CI, Br, I, At Inert Gases: He, Ne, At, Kr, Xe, Rn Yttrium and lanthanide series: Y, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu Actinide series: Ac, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lw Elements Reactive ligands: CN, AsO4

Format 1XX: 1 = Inorganic; XX = group designation in periodic table; assignment made on cationic species.

estimation procedures were also used to identify parameters which appeared questionable. If a p a r a m e t e r differed from the estimated value by more t h a n an order of m a g n i t u d e (or a factor of 50% for density), alternative sources were sought for confirmation. Toxicological values were selected from source databases by an a u t o m a t e d decision tree, based on levels of quality control applied to the original data. These procedures are described below.

2.1 Density If the chemical substance is solid or liquid at a m b i e n t temperature, its solid or liquid density (g/cm 3) was entered in the database. In the case of a gaseous substance at a m b i e n t temperature, the liquid density, which is

The chemical database for the NRDAM system

169

TABLE 2 Classification of Organic Compounds in PHYSCHEM Database Code

201 202 203 204 205 206 207 208 209 210 211 212 215 220 221 222 223 224 225 226 227 228 229 230 231 235 240 241 242 243 244 245 250 251 252 253 254 255

Group

Aliphatic alcohols Aliphatic aldehydes/ketones Aliphatic acids/acid derivatives Aliphatic esters Aliphatic ethers/peroxides Aliphatic nitrogen derivatives: amines/amides/cyanides/etc. Aliphatic saturated hydrocarbons: alkanes Aliphatic unsaturated hydrocarbons: alkenes Aliphatic unsaturated hydrocarbons: alkynes Aliphatic sulfur (thiol) compounds: mercaptans Alkyl halides Halogen derivatives of aliphatic hydrocarbons Multifunctional group compounds (aliphatic) Benzene and benzene homologs (no halogen compounds) Aromatic nitrogen compounds: amines/cyanides/diazonium salts Aromatic sulfur compounds Aromatic halogen compounds: halogen derivatives of benzene Phenol and phenol derivatives Aromatic alcohols Aromatic ethers/peroxides Aromatic acids/acid derivatives (halogen derivatives) Aromatic aldehydes/ketones Aromatic esters Polynuclear aromatics (rigid aromatic hydrocarbons) Organometallic compounds Multifunctional group compounds (aromatic) Heterocyclic compounds Nitrogen heterocycles: pyridine and pyridine derivatives Alicyclic compounds Fats and related compounds Carbohydrates Amino acids and proteins Halogenated 1 and 2 carbon hydrocarbons Halogenated biphenyls and biphenyl oxides Phosphorous-containing pesticides and insecticides Dinitroanilines Symmetrical triazines Phosphate esters

Format 2XX: 2 = Organic; XX = organic class. the a s s u m e d p h y s i c a l state w h e n t h a t c h e m i c a l was s h i p p e d a n d e n t e r e d the w a t e r c o l u m n , was used. I f d e n s i t y was u n a v a i l a b l e f r o m p u b l i s h e d literature or a dat abase, d e n s i t y was e s t i m a t e d f r o m the substance's crystal v o l u m e a n d

170

Shih-shing Feng, Mark Reed, Deborah P. French

TABLE 3 Classification of Petroleums in PHYSCHEM Database Code 301 302

Group Crude oils Fuel oils and other petroleum products

Format 3XX: 3 = Oils and oil products; XX = oil class.

TABLE 4 Chemical Substances Included in the PHYSCHEM Database Chemical name

1,1,1,2-Tetrachloroethane 1,1,2,2-Tetrachloroethan 1,1,2-Trichloroethane

1,1-Dichloroethane 1,1-Dimethylhydrazine 1,1-Diphenylhydrazine 1,2,3,4-Tetrachlorobenzene 1,2,3,5-Tetrachlorobenzene 1,2,3-Trichlorobenzene

1,2,4,5-Tetrachlorobenzene 1,2,4-Trichlorobenzene 1,2-Dichloroethylene, CIS1,2-Dichloroethylene mixture 1,2-Dichloroethylene, trans1,3-Pentadiene

1-Chloronaphthalene 2,2-Dichloropropionic acid 2,3,4,6-Tetrachlorophenol 2,3,5,6-Tetrachlorophenol 2,3-Xylenol 2,4,5-T Butyl ester 2,4,5-T Triethylamine salt 2,4,5-TP Isooctyl ester 2,4,5-Trichlorophenol 2,4,6-Trichlorophenol 2,4-D 2-Ethylhexyl ester 2,4-D Butoxyethyl ester 2,4-D Butyl ester 2,4-D Ethyl ester 2,4-D Isooctyl ester 2,4-D Isopropyl ester 2,4-D Lithium salt 2,4-D Methyl ester

CAS number

Classification code

630-20-6 79-34-5 79- 0-5 75-34-3 57-14-7 530-50-7 634-66-2 634-90-2 87-61-6 95-94-3 120-82-1 156-59-2 540-59-0 156-60-5 504-60-9 90-13-1 75-99-0 58-90-2 935-95-5 526-75-0 93-79-8 2008-46-0 32 534-95-5 95-95-4 88- 6-2 1928-43-4 1929-73-3 94-80-4 533-23-3 25 168-26-7 94-11-1 3766-27-6 1928-38-7

212 212 212 212 206 221 223 223 223 223 223 212 212 212 208 230 203 224 224 224 235 221 229 224 224 229 229 229 229 229 229 231 229

The chemical database for the NRDAM system 2,4-D N-Oleyl-l,3-propylenediamine salt 2,4-D Propylene glycol butyl ether ester 2,4-D Sodium salt 2,4-D Triethanolamine salt 2,4-Dimethylphenol 2,4-Dinitrotoluene 2,5-Xylenol 2,6-Dinitrotoluene 2,6-Xylenol 2-Chloroethyl vinyl ether 2-Naphthol 3,4-Xylenol 4-Bromophenyl phenyl ether 4-Chloro-3-methylphenol 4-Chlorophenyl phenyl ether Acenaphthene Acephate Acetaldehyde Acetamide Acetanilide Acetic acid Acetic anhydride Acetone Acetone cyanohydrin Acetonitrile Acetyle bromide Acrolein Acrylamide Acrylic acid Acrylonitrile Adipic acid Aldicarb Aldrin Allyl alcohol Allyl chloride Aluminium hydroxide Aluminium sulfate Ammonia Ammonmm acetate Ammonium bifluoride Ammonium bromide Ammonium chloride Ammomum metavanadate Ammonium sulfite Ammonmm thiocyanate Amyl acetate, NAmyl alcohol Aniline

2212-59-1 1320-18-9 2702-72-9 2569- 1-9 105-67-9 121-14-2 95-87-4 606-20-2 576-26-1 110-75-8 135-19-3 95-65-8 101-55-3 59-50-7 7005-72-3 83-32-9 3O 560-19-1 75- 7-0 60-35-5 103-84-4 64-19-7 108-24-7 67-64-1 75-86-5 75- 5-8 506-96-7 107- 2-8 79- 6-1 79-10-7 107-13-1 124- 4-9 116- 6-3 309- 0-2 107-18-6 107- 5-1 21 645-51-2 10 043- 1-3 7664-41-7 631-61-8 1341-49-7 12 124-97-9 12 125- 2-9 7803-55-6 10 196- 4-0 1762-95-4 628-63-7 123-51-3 62-53-3

171 235 229 231 235 224 220 224 221 224 215 225 224 235 224 235 23O 255 202 2O6 221 203 203 202 215 206 212 2O2 206 203 2O6 2O3 206 23O 201 212 135 136 145 203 145 145 145 145 145 180 204 201 221 {continued)

172

Shih-shing Feng, Mark Reed, Deborah P. French

TABLE 4--contd. Chemical name

Antimony pentachloride Antimony tribromide Antimony trichloride Antimony trioxide Arsenic Arsenic disulfide Arsenic pentoxide Arsenic trichloride Arsenic trioxide Arsenic trisulfide Barium carbonate Barium chloride Bensulfide Benzene Benzenesulfonyl chloride Benzidine Benzoic acid Benzonitrile Benzyl alcohol Beryllium Beryllium chloride Beryllium fluoride Beryllium nitrate Boric acid Bromine Bromoform Butyl acetate, NButyl acetate, tertButyl alcohol, NButyl mercaptan Butyl phthalate, NButylamine, NButylamine, seeButylamine, tertButyric acid C a d m i u m acetate C a d m i u m bromide Cadmium chloride C a d m i u m nitrate C a d m i u m sulfate Cadmium Calcium chloride Calcium chromate Calcium fluoride

CAS number

Classification code

7647-18-9 7789-61-9 10 025-91-9 1309-64-4 7440-38-2 1303-32-8 1303-28-2 7784-34-1 1327-53-3 1303-33-9 513-77-9 10 361-37-2 741-58-2 71-43-2 98- 9-9 92-87-5 65-85-0 100-47-0 100-51-6 7440-41-7 7787-47-5 7787-49-7 13 597-99-4 10 043-35-3 7726-95-6 75-25-2 123-86-4 540-88-5 71-36-3 109-79-5 84-74-2 109-73-9 13 952-84-6 75-64-9 107-92-6 543-90-8 7789-42-6 10 108-64-2 10 325-94-7 10 124-36-4 7440-43-9 I0 043-52-4 13 765-19-0 7789-75-5

147 147 147 147 175 147 147 147 147 147 106 106 255 220 220 221 227 221 225 175 106 106 106 100 175 212 204 204 201 210 229 206 206 206 203 231 133 133 133 133 175 106 106 106

The chemical database for the NRDAM system Calcium hydroxide Calcium nitrate Calcium oxide Captan Carbofuran Carbon-14 Carbon disulfide Carbon tetrachloride Carbophenothion Chloramines Chlordane Chlordimeform Chlorfenvinphos Chlorine Chloroaniline, pChlorobenzene Chloroform Chlorophenol, mChlorophenol, oChlorophenol, pChlorpyrifos Chlorthion Chromic acid Chromic sulfate Chromous chloride Chromyl chloride Cobaltous bromide Cobaltous formate Copper Copper cyanide Cresol, mCresol, oCresol, pCrotonaldehyde Crotoxyphos Crude oil, Cook Inlet (heavy) Crude oil, light Crude oil, medium Crude oil, Prudhoe Bay (heavy) Cumene Cupric acetate Cupric carbonate, basic Cupric chloride Cupric nitrate Cupric sulfate Cuprous oxide Cyanogen bromide Cyanogen chloride

1305-62-0 l0 124-37-5 1305-78-8 133- 6-2 1563-66-2 14 762-75-5 75-15-0 56-23-5 786-19-6 10 025-85-1 57-74-9 6164-98-3 470-90-6 7782-50-5 106-47-8 108-90-7 67- 66-3 108-43-0

95-57-8 106-48-9 2921-88-2 500-28-7 7738-94-5 10 101-53-8 10 049- 5-5 14 977-61-8 7789-43-7 544-18-3 7440-50-8 544-92-3 108-39-4 95-48-7 106-44-5 4170-30-3 7700-17-6 0- 0-5 0- 0-7 O- 0-8 O- 0-0 98-82-8 142-71-2 12 069-69-1 7447-39-4 3251-23-8 7758-98-7 1317-39-1 506-68-3 506-77-4

173 102 106 106 235 240 175 140 212 255 145 212 235 255 175 235 223 212 224 224 224 255 252 113 113 113 113 113 231 175 180 224 224 224 202 255 301 301 301 301 220 231 130 130 130 130 130 180 180

--

(continued)

174

Shih-shing Feng, Mark Reed, Deborah P. French TABLE 4--contd. Chemical name

Cyclohexane Cyclohexanol Di-N'-octyl phthalate Diacetone alcohol Diallate Diazinon Diborane Dicambia Dichlobenzil Dichlone Dichlorobenzene, mDichlorobenzene mixture Dichlorobenzene, oDichlorobenzene, pDichloromethane Dichloropropane Dichlorovos Dicrotophos Dieldrin Diethanolamine Diethyl p-nitrophenyl phosphate Diethylamine Diethylene glycol Diethylene glycol monobutyl ether Diisopropyl fluorophosphate Dimethoate Dimethyl phthalate Dimethyl sulfate Dimethylamine Dinitrobenzene, mDinitrobenzene, oDinitrobenzene, pDioctyl phthalate Dioxane, pDioxathion Dioxin (2,3,7,8-TCDD) Diquat Disulfoton Edifenphos Endosulfan Endrin Epichlorohydrin Ethanolamine Ethion

CAS number

Classification code

110-82-7 108-93-0 117-84-0 123-42-2 2303-16-4 333-41-5 19 287-45-7 1918- 0-9 1194-65-6 117-80-6 541-73-1 25 321-22-6 95-50-1 106-46-7 75- 9-2 26 638-19-7 62-73-7 3735-78-2 60-57-1 111-42-2 311-45-5 109-89-7 111-46-6 112-34-5 55-91-4 60-51-5 131-11-3 77-78-1 124-40-3 99-65-0 528-29-0 100-25-4 117-81-7 123-91 - 1 78-34-2 1746- 1-6 85- 0-7 298- 4-4 17 109-49-8 115-29-7 72-20-8 106-89-8 141-43-5 563-12-2

242 225 229 215 215 252 135 235 235 223 223 223 223 223 212 212 255 255 230 215 255 206 215 215 255 255 229 210 206 220 220 220 229 240 255 251 241 255 255 222 230 215 206 255

The chemical database for the NRDAM system Ethoprop Ethyl acetate Ethyl acrylate Ethyl alcohol Ethyl ether Ethylbenzene Ethylene dibromide Ethylene dichloride Ethylene glycol Ethylene glycol monobutyl ether Ethylene glycol monoethyl ether Ethylene glycol monoethyl ether acetate Ethylene glycol monomethyl ether Ethylene glycol diacetate Ethylenediamine Fenac Fenitrothion Fenthion Ferric chloride Ferric hydroxide Ferrous chloride Ferrous hydroxide Ferrous sulfate Fluorene Fluorine Formaldehyde Formic acid Fuel oil N o 1 (kerosene) Fuel oil N o 2 Fuel oil N o 6 Fuel, light diesel Furfural Gasoline Glycerol Hept Heptachlor Heptane Hexaborane Hexachlorobenzene Hexachlorobutadiene Hexachlorocyclohexane isomer mixture Hexachlorocyclopentadiene Hexachloroethane Hexylene glycol Hydrazine Hydrochloric acid Hydrofluoric acid Hydrogen cyanide

13 194-48-4 141-78-6 140-88-5 64-17-5 60-29-7 100-41-4 106-93-4 107- 6-2 107-21-1 111-76-2 110-80-5 111-15-9 109-86-4 111-55-7 107-15-3 85-34-7 122-14-5 55-38-9 7705- 8-0 1309-33-7 7758-94-3 18 624-44-7 7720-78-7 86-73-7 7782-41-4 50- 0-0 64-18-6 0- 0-1 0- 0-3 0- 0-2 0- 0-4 98- 1-1 0- 0-6 56-81-5 757-58-4 76-44-8 142-82-5 23 777-80-2 118-74-1 87-68-3 608-73-1 77-47-4 67-72-1 107-41-5 302- 1-2 7647- 1-0 7664-39-3 74-90-8

175 255 204 204 201 205 220 212 212 201 215 215 215 215 204 206 235 255 255 113 113 113 113 113 230 175 202 203 302 302 302 302 240 302 201 255 242 207 135 223 212 242 242 212 201 145 10l 101 180 (continu~)

176

Shih-shing Feng Mark Reed, Deborah P. French TABLE 4--contd.

Chemical name

Hydrogen peroxide Hydrogen sulfide Hydroquinone Hydroxylamine Iron Isobutyl acetate Isobutyl alcohol Isobutyric acid Isodecyl alcohol Isophorone Isopropanolamine dodecylbenzene sulfonate Isopropyl acetate Isopropyl alcohol Isopropyl ether Lactic acid Lead Lead acetate Lead arsenate Lead chloride Lead fluoride Lead iodide Lead nitrate I~ad sulfate Lead sulfide Lead thiocyanate Lead thiosulfate Lindane Linoleic acid Lithium chromate Magnesium Magnesium acetate Magnesium sulfate Malathion Maleic acid Maleic anhydride Malononitrile Mercuric cyanide Mercuric oxide Mercury Mercury fulminate Metasystox Methanesulfonyl chloride Methomyl Methyl alcohol

CAS number

Classification code

7722-84-1 7783- 6-4 123-31-9 7803-49-8 7439-89-6 110-19-0 78-83-1 79-31-2 25 339-17-7 78-59-1 42 504-46-1 108-21-4 67-63-0 108-20-3 50-21-5 7439-92-1 301- 4-2 7784-40-9 7758-95-4 7783-46-2 10 101-63-0 18 256-98-9 15 739-80-7 1314-87-0 592-87-0 26 265-65-6 58-89-9 60-33-3 14 307-35-8 7439-95-4 142-72-3 7487-88-9 12 l-75 -5 110-16-7 108-31-6 109-77 -3 592- 4-1 21 908-53-2 7439-97-6 628-86-4 8022- 0-2 124-63-0 16 752-77-5 67-56-1

150 150 220 145 175 204 201 203 201 242 235 204 201 205 215 175 231 180 143 143 143 143 143 143 180 143 242 243 103 175 231 106 252 203 203 206 180 133 175 231 252 210 215 201

The chemical database for the NRDAM system Methyl amyl acetate Methyl amyl alcohol Methyl bromide Methyl chloride Methyl chloroform Methyl ethyl ketone Methyl isobutyl ketone Methyl mercaptan Methyl parathion Mexacarbate Molybdenum Molybdic trioxide Monoethylamine Morpholine Naled Napthalene Naphthenic acid Nickel Nickel chloride Nickel cyanide Nickel nitrate Nickel sulfate Nitric acid Nitrochlorobenzene, oNitrogen dioxide Nitroglycerin Nitrophenol, mNitrophenol, oNitrophenol, pNitrosodibutylamine, NNitrosodiethylamine, NNitrotoluene, mNitrotoluene, oNitrotoluene, pNonyl phenol Octachloronaphthalene Parathion PCB-1254 Pentaborane Pentachlorobenzene Pentachloroethane Pentachloronitrobenzene Pentachlorophenol Perchloric acid Phenanthrene Phenol Phorate Phosgene

108-84-9 108-11-2

74-83-9 74-87-3 71-55-6 78-93-3 108-10-1 74-93-1 298- 0-0 315-18-4 7439-98-7 1313-27-5 75- 4-7 110-91-8

300-76-5 91-20-3 1338-24-5 7440- 2-0 37211- 5-5 20 427-77-4 14 216-75-2 7786-81-4 7697-37-2 88-73-3 10 102-44-0 55-63-0 554-84-7 88-75-5 100- 2-7 924-16-3 55-18-5 99- 8-1 88-72-2 99-99-0 25 154-52-3 2234-13-1 56-38-2 11 097-69-1 19 624-22-7 608-93-5 76- 1-7 82-68-8 87-86-5 7601-90-3 85- 1-8 108-95-2 298- 2-2 75-44-5

177 204 201 212 212 212 202 202 210 252 235 175 120 206 241 255 230 242 175 113 180 113 113 101 235 145 206 224 224 224 206 206 220 220 220 224 223 252 251 135 223 212 235 224 101 230 224 255 203 (continued)

178

Shih-shing Feng, Mark Reed, Deborah P. French TABLE 4--contd.

Chemical name

Phosphoric acid Phosphorous, red Phosphorus oxychloride Phosphorus pentasulfide Phosphorus trichloride Phosphorus, white (yellow) Phthalic anhydride Picric acid Plutonium-238 Potassium arsenate Potassium bichromate Potassium chromate Potassium cyanide Potassium hydroxide Potassium permanganate Potassium pyrophosphate Potassium silver cyanide Potassium sulfate Propargyl alcohol Propionaldehyde Propionic acid Propionic anhydride Propyl acetate N-Propyl alcohol Propylamine Propylene dichloride Propylene glycol Pyridine Pyrocatechol Pyrogallol Quinoline Schraden Selenious acid Selenium Selenium oxide Silver Silver cyanide Silver nitrate Sodium Sodium arsenate Sodium arsenite Sodium carbonate Sodium chlorate Sodium cyanide

CAS number

Classification code

7664-38-2 7723-14-0 10 025-87-3 1314-80-3 7719-12-2 12 185-10-3 85-44-9 88-89-1 7440- 7-5 7784-41-0 7778-50-9 7789-0-6 151-50-8 1310-58-3 7722-64-7 7320-34-5 506-61-6 7778-80-5 107-19-7 123-38-6 79- 9-4 123-2-6 109-60-4 71-23-8 107-10-8 78-87-5 57-55-6 110-86-1 120-80-9 87-66-1 91-22-5 152-16-9 7783- 0-8 7782-49-2 7446- 8-4 7440-22 -4 506-64-9 7761-88-8 7440-23-5 7631-89-2 7784-46-5 497-19-8 7775- 9-9 143-33-9

100 175 145 145 145 175 227 224 170 180 103 103 180 102 103 103 180 103 201 202 203 203 204 211 206 212 201 241 220 220 241 252 152 175 152 175 180 130 175 180 103 103 103 180

The chemical database for the NRDAM system Sodium dichromate Sodium ferrocyanide Sodium fluoride Sodium hydrosulfide Sodium hydrosulfite Sodium hydroxide Sodium hypochlorite Sodium nitrite Sodium phosphate Sodium sulfate Sodium sulfide Sodium sulfite Stearic acid Strychnine Styrene Sulfur Sulfuric acid Systox TCA TDE Tetrachloroethylene Tetraethyl lead Tetraethyl pyrophosphate Thallic oxide Thallium Thallium sulfate Thallium (I) carbonate Thallium (I) chloride Thallium (I) nitrate Thallium (I) selenide Thioglycolic acid Thiophosgene Toluene Toxaphene Trichlorfon Trichloroethane Trichloroethylene Trichlorophenol Tricresyl phosphate Triethanolamine Triethylamine Triethylene glycol Trimethylamine Trinitrotoluene Uranyl nitrate Vanadium oxytrichloride Vanadium pentoxide Vinyl acetate

10 588- 1-9 13 601-19-9 7681-49-4 16 721-80-5 7775-14-6 1310-73-2 7681-52-9 7632- 0-0 7558-79-4 7757-82-6 1313-82-2 7757-83-7 57-11-4 57-24-9 100-42-5 7704-34-9 7664-93-9 8065-48-3 76- 3-9 72-54-8 127-18-4 78- 0-2 107-49-3 1314-32-5 7440-28-0 7446-18-6 6533- 73-9 7791-12-0 10 102-45-1 15 572-25-5 68-11-1 463-71-8 108-88-3 8001-35-2 52-68-6 25 323-89-1 79- 1-6 25 167-82-2 1330-78-5 102-71-6 121-44-8 112-27-6 75-50-3 118-96-7 10 102- 6-4 7727-18-6 1314-62-1 108- 5-4

179 103 180 103 103 103 102 103 103 103 103 103 103 203 241 230 175 101 252 212 230 212 231 255 137 175 137 137 137 137 137 215 215 220 230 255 212 212 224 255 215 206 205 206 221 170 113 113 204 (continued)

180

Shih-shing Feng Mark Reed, Deborah P French

TABLE 4--contd. Chemical name

Vinylidene chloride Warfarin Warfarin sodium salt Xylene, mXylene mixture Xylene, oXylene, pZinc Zinc acetate Zinc bromide Zinc carbonate Zinc chloride Zinc cyanide Zinc fluoride Zinc nitrate Zinc phosphide Zinc sulfate Zineb Zirconium sulfate Zirconium tetrachloride

CAS number

Classification code

75-35-4 81-81-2 129- 6-6 108-38-3 1330-20-7 95-47-6 106-42-3 7440-66-6 557-34-6 7699-45-8 3486-35-9 7646-85-7 557-21-1 7783-49-5 7779-88-6 1314-84-7 7733- 2-0 12 122-67-7 14 644-61-2 10 026-11-6

212 230 231 220 220 220 220 175 231 133 133 133 180 133 133 133 133 231 110 110

m o l e c u l a r weight b a s e d on the e q u a t i o n ( L y m a n et al., 1982) density -

1.66 M W Vs

(1)

where V~ is the calculated crystal v o l u m e (A3/molecule), a n d M W is the m o l e c u l a r weight (g/mol). Vs was d e t e r m i n e d by a d d i n g the individual v o l u m e c o n t r i b u t i o n from each a t o m in the c h e m i c a l c o m p o u n d ( L y m a n et al., 1982): Vs = ~

mi vi i where mi = relative stoichiometric multiplicities vi = u n i t v o l u m e i n c r e m e n t o f atomic elements (A 3) Values for vi are listed in Table 5.

(2)

2.2 Vapor pressure Vapor pressures, Pvp, in a t m at 25 °C, were entered in the database. I f vapor pressure at 25°C was not available, v a p o r pressure at a n o t h e r t e m p e r a t u r e was n o r m a l i z e d to 2 5 ° C , or it was estimated from the

The chemical database for the N R D A M system

181

normal boiling point of the chemical substance. All normalization and estimation methods for vapor pressure were based on the ClausiusClapeyron equation (Lyman et al., 1982): dlnP,~ _ dT

AHv (3)

AZRT 2

where AHv = heat of vaporization (cal/mol) (atm m3/mol) A Z = compressibility factor R = Gas constant = 1.987 (cal/mol K) (8.206 × 10 -5 atm m3/mol K) T = temperature (K) TABLE 5 Volume Increments of Atomic Elements (vi)

Element or ion

v i (]t 3)

Error, cr

Number of contributors

--H --C=-~

6-9 15.3

0-4 0.7

5228 74

--C~

13.7

0.6

453

/C~.

11.0

0.9

1165

=O --O-N=

14.0 9.2 16.0

0.5 0.5 1.3

649 468 30

N~

12-8

0-8

68

7-2 23-8 12.8 26-7 33.0 45.0 28.9 39.3 56.6 13.6 27.3 34.1 21.5 75.2 -2.6 -2-8 -0-3 -3.0 123.7

0.8 0.9 1.5 0.5 0-5 1.3 1.5 1-5 2.5 2.2 1.6 2.2 0.8 2.5 0.7 0.5 1.7

354 92 14 134 120 26 39 20 11 16 32 15 68 443 206 152 11

N~/-S --F --C1 --Br --I C1BrINa + K+ Rb + H20 Benzene frame (carbons only) O - - H ' " O hydrogen-bond N - - H -.. O hydrogen-bond N - - H " ' • N hydrogen-bond Non-aromatic rings (rough estimate) Naphthalene frame (carbons only)

Shih-shing Feng,Mark Reed, Deborah P. French

182

Four estimation methods were used for the vapor pressure. The selection of the method for a specific chemical substance depended on the available information and the chemical classification.

Method 1 W h e n vapor pressures at two temperature points other than 25 °C were available these two data points were used to calculate the constantsA and B in the simplified integrated Clausius-Clapeyron equation: B

In Pvp = A - 5~

(4)

With A and B known, vapor pressure at 25 °C was then calculated from the same equation.

Method 2 If vapor pressure was not known for some liquid substance, it was estimated from its boiling point using the equation (Lyman et al., 1982):

AHvb.(Tb--C2)2[i In Pvp =

Tb

A-Z~R~b

(Tb -- C2)

1 ] (T - C2)

(5)

with

where Pvp Tb AZb Kf

AHvb Tb -- Kf(8"75 + R lnTb)

(6)

C2 -- - 1 8 + 0"19Tb

(7)

= vapor pressure (atm) = normal boiling point (K) = 0.97 = constant derived from dipole moments (see Fishtine, 1963).

Method 3 If vapor pressure was u n k n o w n for a solid substance, it was estimated from its boiling point using the equation (Lyman et al., 1982): lnPvp = AHvb.

1 [ AZbR 1

(3--2Tpb) m

rob

- - 2 m ( 3 - - 2 t p b ) m-llnTpb

]

(8) with AHvb - Kf (8.75 + R In Tb) rb

(9)

183

The chemical database for the NRDAM system

Tpb-

T Tb

(10)

Values of the factor m were assigned as follows ( L y m a n et aL, 1982): m rn m m

=0"19 = 0.36 = 0"80 = 1"19

for for for for

liquid solid with Tpb > 0"6 solid with 0.5 < Tpb < 0-6 solid with Tpb < 0-5

Method 4 If the v a p o r pressure at a single t e m p e r a t u r e other t h a n 2 5 ° C was available for a c h e m i c a l c o m p o u n d , the v a p o r pressure was n o r m a l i z e d to 25°C a c c o r d i n g to eqns (11) t h r o u g h (13) for a gaseous or liquid substance or eqns (14) a n d (15) for a solid substance ( L y m a n et al., 1982): lnPvp = In P1 +

AHv, T1

( T 1 - C2)2[ 1 AZbRT1 L(T1 - C2)

1 (T - C2) J

(11)

with Tl

- Kf [8.75 + R ( l n T1 -- In P1)]

(12) (13)

C2 = - 1 8 + 0.19 T1 where P1 = v a p o r pressure at T1 (atm) T1 = t e m p e r a t u r e (K) AHvl In Pvp = In P1 + - T1

1 AZbR

T~-2m(3-

2~)m-~

ln~]

(14)

with

AHvl T1

- Kf[8-75 + R ( l n T1 - In P1)]

(15)

2.3 Solubility T h e p h r a s e 'insoluble', as used in the O H M T A D S database a n d other sources, was interpreted n u m e r i c a l l y as 1 × 10 -6 mg/liter for inorganics, a n d 1 mg/liter for organic substances ( L y m a n et al., 1982). W h e n o n l y qualitative i n f o r m a t i o n was available, the system used in the c h e m i c a l data base to assign a n u m e r i c a l value was as follows:

184

Shih-shing Feng Mark Reed, Deborah P. French

1 000 000 ppm 500 000 ppm 300 000 ppm 60 000 ppm 5000 ppm 10 ppm 1 × 10.6 ppm

Soluble in all proportions (miscible) Very soluble Soluble Slightly soluble Very slightly soluble Almost (practically) insoluble Insoluble 2.4 Degradation rate

The chemical and biological processes controlling chemical degradation in the sediments and water column are complex. In calculating the degradation half-life, the following assumptions were made:

TABLE 6

Biodegradation Rate Class and Half-life of 26 Chemicals

Chemical name 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26

Methylchloroform Phenanthrene Chlorobenzene 1,2,4-Trichlorobenzene 2-CBP (PCB-1016) 2,4,2',4'-CBP (PCB-1248) 2,4,5-T p-Cresol Chlorpyrifos 2,4-D DDT Anthracene Atrazine Benzo[A]anthracene Benzene Benzo[A]pyrene p-Chlorophenol Crotoxyphos DDE Diazinon Glucose Hexachlorophene Mirex Parathion Phenol Triallate

Half-life (day)

Class

72 12 154 58 2.6 73 000 693 0.21 50 10 4620 22.4 3.21 oo 6.3 oo 3 7-5 1155 185 2-89 289 oo 4250 8-8 1170

2 2 2 2 1 4 3 0 2 2 3 2 1 4 1 4 1 1 3 3 1 3 4 3 1 3

The chemical database f o r the N R D A M system

185

8

O-

• t3

19

II

cO 03 _1 0

19

26 14

4 16

O.I

I

i

I

I

I

I

I

I0

t 00

1,000

I0,O00

IO0j000

TIME (days)

Fig. 1. Biodegradation rate classes and half-lives of 26 reference chemicals. Classes: 0, non-persistent; 1, slightly persistent; 2, persistent; 3, highly persistent; 4, nonbiodegradable. (1) The major processes which control the degradation are biodegradation and hydrolysis; (2) both biodegradation and hydrolysis follow first-order kinetics; (3) the degradation rates in sediments and in water column are the same. The biodegradation rates of chemicals in aqueous environments are generally reported descriptively in the O H M T A D S database and other sources as 'persistent', 'degrades slowly', 'degrades rapidly', etc. In the Federal Register (1982), a system was used to assign a degradation class to the chemical according to its classification. To translate these descriptive quantities into numeric quantities, 26 chemicals with measured half-lives were compared with the degradation class as listed in the Federal Register (1982). As shown in Table 6 and Fig. 1, this comparison enabled the numeric translation of biodegradation class as listed in Table 7. If a substance does not react with water, then biodegradation was assumed to be the only degradation process. Hydrolysis half-lives of 1,

Shih-shing Feng, Mark Reed, Deborah P. French

186

TABLE 7 Degradation Rate Classes Used in PHYSCHEM Database Degradation class

0 1 2 3

Nonpersistent Slightly persistent Persistent Highly persistent

4

Nonbiodegradable

Substance

Half-life

Easily biodegradable compounds Straight chain hydrocarbons Substituted and other ring compounds Metals,polycyclic compounds and halogenated hydrocarbons Nonbiodegradable compounds

0.2 days 4.4 days 36.5 days 997 days 200 years

15, 38, 50, 150 and 400 days were assigned to chemicals which react with water, according to the QSAR database (US EPA, 1986b). 2.5 Partition coefficients

The adsorbed/dissolved partition coefficient, Koc, was taken from the QSAR database (US EPA, 1986b). When unavailable from that source, Koc was calculated using regression analyses based on Kow, the octanol/ water partition coefficient. The regression equation used for the calculation depended on the class of the chemical compound. Equation (16) was used for aromatic compounds and eqn (17) applied for all other chemicals (Lyman et al., 1982): log Koc = 0.937 log Kow - 0.006

(16)

log Ko~ = 0-544 log Kow + 1.377

(17)

Estimates of Kow have been made by several investigators using various regression equations based on solubility (Lyman et al., 1982). These regression equations were often generated with chemicals of the same organic class. To estimate Kow for organic compounds in the PHYSCHEM database, the chemicals were sorted using the chemical code (Table 1, 2 and 3) and the appropriate regression equation was applied (Table 8). The error associated with the calculated Kow depends on the similarity of the chemical with the chemicals used to generate the regression equation. For chemicals of the same class, e.g. alcohols, the error is probably within an order of magnitude. 2.6 Viscosity

Viscosity (cp) varies with temperature according to the de GuzmanAndrade equation (Perry & Chilton, 1973):

The chemical database for the NRDAM system

187

B lnrl = A + T

(18)

The viscosities of most liquid compounds were taken from the Chemical Hazards Response Information system (CHRIS database) prepared by the US Coast Guard. For solid compounds, a viscosity of 1 X 1015cp was assumed. If the viscosity was not available for the chemical, the following estimation method was used: (1) Viscosity at normal boiling point equals 0.3 cp (Perry & Chilton, 1973). (2) Calculate temperature difference between boiling point and 25 °C. (3) Calculate the corresponding viscosity at 25°C from eqn (19). A temperature -viscosity curve given by Gambill (1959) was fit by least squares regression, resulting in the equation ln77 = --3.523+710-5(T~R )

(19)

where TR is relative temperature (°C), with 310°C corresponding to a viscosity of 0.3 cp. Equation (19) was used to compute viscosity at 25 °C with TR given by TR = 310°C - [Tb -- 2 7 3 ° C ) - 25°C1

(20)

Tb is the normal boiling point of the substance (K); 273°C is for conversion from Kelvin to Celsius. 2.7 Oils and oil products

In addition to individual chemicals, the PHYSCHEM database includes nine crude oils and petroleum products. These entries are listed in Table 9. The listed CAS numbers for these oils, which begin with 0 as the first integer, are not official Chemical Abstract Service Registry numbers, but are identifiers used in the model and database. Crude oils include Prudhoe Bay Crude (a heavy crude), Cook Inlet Crude (relatively heavy crude), a generic medium crude oil and a generic light crude. Heavy crudes have viscosities on the order of 30 cp, medium crudes are near 15 cp and light crudes are below about 5 cp at 25°C. Heavy crudes contain a low percentage (less than 1/3) of volatile hydrocarbons (less than 160 molecular weight components), while light crudes contain nearly 50% volatile components. Thus viscosity and the volatile fraction of the total mass may be used to categorize a crude oil in the event of a

188

Shih-shing Feng~ Mark Reed, Deborah P. French

0 r~

f 0

r~

t"-,I t"-q ~"-,I ee~

'4D ~

r--+ + o~ ~ o ~

t"-I

t~

t'-I

I

I

II

II

_oo

I

I o

•

.

I

II

I o

,.~

II

I o

o

•

.

II

II

The chemical database for the NRDAM ,system

0",

"~

.._x O"~

o

0

~

o~

c'.l

0

o

~o~o

~

~

0

©

+~

Eo

6 , ~ ~ ~b cb ~b 6 ~ 6 . I I I I I I 1 % 1 °

©

©

©

©

©

©

©

©

© 0

©

~., t¢3

,

II

i i , , , ,

©

©

©

©

0

0

©

I

~

I

I

©

©

©

©

~22

189

190

Shih-shing Feng, Mark Reed, Deborah P. French TABLE 9

Petroleum Products Included in P H Y S C H E M Chemical name

CAS number

Code

Crude oil, Cook Inlet (heavy) Crude oil, light Crude oil, medium Crude oil, Prudhoe Bay (heavy) Fuel, light diesel Fuel oil, N o 1 (kerosene) Fuel oil, No. 2 Fuel oil, No. 6 Gasoline

0-0-5 0-0-7 0-0-8 0-0-0 0-0-4 0-0-1 0-0-3 0-0-2 0-0-6

301 301 301 301 302 302 302 302 302

spill. Petroleum products included in the P H Y S C H E M database include kerosene (fuel oil No. 1), home heating oil (fuel oil No. 2), light diesel fuel, and gasoline.

2.8 Biological toxicity The toxicity data, 96 h LCs0 (concentration lethal to 50% of test organisms in 96 h) and ECs0 (effective concentration which reduces growth to 50% of control) for five functional groups, were obtained from several sources, as outlined in Table 10. While LC50 and ECs0 values vary by species, age and life stage, not enough information is available to obtain toxicity data (LCs0 and ECs0) for each species, age group, or even for the nine species categories described in French & French (1989). Species, therefore, were grouped into five broad taxonomic-life-stage categories: fish (juvenile and adult), benthic invertebrates (juvenile and adult), larvae of fish and benthic invertebrates, phytoplankton and zooplankton. For the first T A B L E 10 Sources of Toxicity Data and Quality Codes

Code 1

2 3 4 5

Sources

Quality-controlled, saltwater data: Refereed journal articles and texts (since 1975) AQUIRE Database (US EPA, 1986a) Quality-controlled, freshwater data: Refereed journal articles and texts (since 1975) AQUIRE Database (US EPA, 1986a) Non-quality controlled, saltwater data: OHMTADS (NIH/EPA) Non-quality controlled, freshwater data: OHMTADS (NIH/EPA) Duluth EPA Laboratory: Predicted toxicity based on structure and activity (freshwater only)

The chemical database for the NRDAM system

191

three, LCs0 data were required, and for the latter two, ECs0 data for growth were required. The AQUIRE database (US EPA, 1986a) and refereed journals were considered quality-controlled data sources, and data from these sources were used preferentially. For some little-studied chemicals in the database, no quality-controlled information was available and nonquality-controlled data from the O H M T A D S database were used. The quality codes in Table 10 were used to select toxicity data. Only data of the highest quality existing were used. As shown by Mayer & Ellersieck (1986), LCs0 values vary by whether the toxicity tests performed were static or flow-through tests and by temperature. Using their empirical relationships, which were based on freshwater toxicity tests which form part of the AQUIRE data base, LCs0 and ECs0 values were corrected to standard conditions of flow-through design and 25 °C before inclusion in the P H Y S C H E M database. Flowthrough design gives a more accurate estimate of toxicity to the test organisms (Buikema et al., 1982). LCs0 and ECs0 values are also a function of time of exposure, with the most generally applicable relationship between LCs0 and exposure time being a log-log linear relationship (e.g. Sprague, 1969; Buikema et al., 1982; Gentile & Schimmel, 1984; French & French 1989). To generate a mean LCs0 from a n u m b e r of observed LCs0 values for different times of exposures and various species within a species group, a linear regression was performed on log~0(t), where t = time of exposure. The predicted LCs0 value at t = 96 h (4 days) was used as the mean LCs0 for that species group. A more detailed discussion of the ~generic' slope for all chemicals may be found in French & French (1989). The specific source for each LCs0 and ECs0 value in the P H Y S C H E M database is coded into the database, and is given in the model documentation. The toxicity threshold is a calculated parameter in the model, as described thoroughly in French & French (1989). It is equivalent to 1% of the LCs0 for larvae, corrected to 30°C (exposure time = 96 h). This represents the lowest possible concentration which may be toxic in the model.

3 SUMMARY The CERCLA Type A natural resource damage assessment model for coastal and marine environments has a very specific set of requirements for chemical parameter inputs. The compilation of the database including necessary parameters for over 450 chemical substances was

192

Shih-shing Feng, Mark Reed, Deborah P. French

completed for u n d e r US $ 20 000. A wide variety of sources was used, including other c o m p u t e r databases as well as published reports a n d journal articles. Although the task of parameter compilation was greatly facilitated by a u t o m a t e d search, selection a n d estimation procedures, m u c h of the work was essentially manual. The N I H / E P A (1983) O H M T A D S , US E P A (1986a,b) a n d US Coast G u a r d C H R I S databases proved especially useful sources of information. Each data source used h a d been compiled for a different purpose; reference temperatures, units, formats, a n d levels of quality control varied widely from one database to the next. It was therefore necessary to print out a n d m a n u a l l y review the annotations for each substance, especially when parameter values from different sources were substantially different from each other. Thus the total effort was divided approximately equally between the tasks of p r o g r a m m i n g the codes for database access a n d data extraction, a n d m a n u a l review, quality control, a n d the filling of eventual data gaps from the published literature. Because the access, extraction, and conversion codes are n o w complete, future expansion of the database should be possible at even more reasonable cost.

REFERENCES Buikema, A. L., Jr., Niederlehner, B. R. & Cairns, J., Jr. (1982). Biological monitoring. Part IV -- toxicity testing. Water Research, 16, 239-62. Chiou, C. T., Freed, V. H., Schmedding, D. W. & Kohnert, R. L. (1977). Partition coefficient and bioaccumulation of selected organic chemicals. Environ. Sci. Technol., 11, 475-8. Chiou, C. T., Porter, P. E. & Schmedding, D. W. (1983). Partition equilibrium of nonionic organic compounds between soil organic matter and water. Environ. Sci. Technol., 17, 227-31. Dec, G. S., Banerjee, H. C., Sikka, H. C. & Pack, E. J., Jr. (1980). Water solubility and octanol/water partition coefficients of organics: Limitations of the solubility partition coefficient correlation. Environ. Sci. Technol., 14, 1227-9. Economic Analysis and Applied Science Associates (1987). Final report: Measuring damages to coastal and marine natural resources: Concepts and data relevant for CERCLA Type A damage assessments. Submitted to US Department of the Interior, Washington, DC. Two volumes plus four floppy disks available from the National Technical Information Service, Washington, DC (NTIS, DOI/SW/DK-87/002). Federal Register (16 July 1982). 47 FR 31229, pp. 31229-30. Fishtine, S. H. (1963). Reliable latent heats of vaporization. Ind. Eng. Chem., 55, 47. French, D. & French, F. W. III (1989). The biological effects component of the natural resource damage assessment model system. Oil & Chemical Pollution. 5 (this issue), 125-163.

The chemical databasefor the NRDAM sys'tem

193

Gambill, W. (1959). How P and T change liquid viscosity. Chem. Eng., NY, Feb: 123. Gentile, J. H. & Schimmel, S. C. (1984). Strategies for utilizing laboratory toxicological information in regulatory decisions. In Concepts in Marine Pollution Measurements, ed. H. H. White. Maryland Sea Grant Publ., University of Maryland, pp. 57-80. Hansch, C., Quinlan, J. E. & Lawrence, G. L. (1968). The linear free-energy relationships between partition coefficients and the aqueous solubility of organic liquids. J. Org. Chem., 33, 347-50. Kenga, E. E. & Goring, C. A. I. (1980). Relationship between water solubility, soil sorption, octanol-water partition and bioconcentration of chemicals in biota. Special Technical Publication (STP) 707, ASTM, Philadelphia, PA. Lyman, W. J., Reehl, W. F. & Rosenblatt, D. H. (1982). Handbook of Chemical Property Estimation Methods. McGraw-Hill, NY. Mayer, F. L., Jr. & Ellersieck, M. R. (1986). Manual of Acute Toxicity: Interpretation and Data Base for 410 Chemicals and 66 Species of Freshwater Animals. US Department of the Interior, Fish and Wildlife Service, Res. Publ. 160, Washington, DC. NIH/EPA (1983). OHMTADS: Oil and Hazardous Materials Technical Assistance Data System. Computer Sciences Corporation, Falls Church, VA. Perry, R. H. & Chilton, C. H. (1973). Chemical Engineers Handbook, 5th edn. McGraw-Hill, NY. Reed, M., French, D., Grigalunas, T. & Opaluch, J. (1989). Overview of a natural resource damage assessment model system for coastal and marine environments. Oil & Chemical Pollution, 5 (this issue), 85-97. Saeger, V. W., Hicks, O., Kaley, R. G., Michael, P. R., Mieure, I. P. & Tucker, E. S. (1979). Environmental fate of selected phosphate esters. Environ. Sci. Technol., 13, 840-4. Sprague, J. B. (1969). Measurement of pollutant toxicity to fish. I. Bioassay methods for acute toxicity. Water Research, 3, 793-821. US EPA (1986a). AQUIRE: Aquatic Information Retrieval Toxicity Data Base. Environmental Research Laboratory, Office of Research and Development, US Environmental Protection Agency, Duluth, MN. US EPA, (1986b). QSAR: Quantitative Structure Activity Relationship Data Base. Environmental Research Laboratory, Office of Research and Development, US Environmental Protection Agency, Duluth, MN. Yalkowsky, S. H., Orr, R. J. & Valvani, S. C. (1979). Solubility and partitioning: 3. The solubility ofhalobenzenes in water. Ind. Chem. Eng. Fundam., 18, 351-3. Yalkowsky, S. H. & Valvani, S. C. (1979). Solubilities and partitioning: 2. Relationships between aqueous solubilities, partition coefficients and molecular surface areas of rigid aromatic hydrocarbons./. Chem. Eng. Data, 24, 127-9.