Section 17.0 Chemical Properties

1

 Chemical-specific bio-uptake, bioconcentration, and bioaccumulation factors used by the food web

modules (Farm Food Chain, Terrestrial Food Web, and Aquatic Food Web Modules) are described in Chapter 10 of

this volume.

17-1

17.0 Chemical Properties

Chemical properties are required by most of the modules of the 3MRA modeling system. 

This section describes how chemical properties were collected for the representative national

data set included in the modeling system. 

17.1 Parameters Collected

The chemical properties used by the 3MRA modeling system are listed in Table 17-1

along with the modules that use them.1 Chemical properties are applied nationally and adjusted

based on site-specific or regional pH and temperature conditions.

17.2 Data Sources and Methodology

The chemical property values used in the 3MRA modeling system were obtained through

a combination of modeling, existing databases, and literature review. Table 17-2 summarizes

how the various chemical properties were obtained. Certain metal partition coefficients,

biodegradation rates, and hydrolysis rate constants were collected through literature surveys for

measured values. Thermodynamic properties and partition coefficients for organic chemicals

were calculated using the SPARC (System Performs Automated Reasoning in Chemistry) model

and metal sorption isotherms were calculated using the MINTEQA2 geochemical speciation

model. These models are described briefly below, along with their application for 3MRA

modeling system. 

SPARC. EPA developed the predictive modeling system SPARC to help meet the

growing need for chemical-specific inputs for multimedia, multipathway, multireceptor risk

assessment tools such as the 3MRA modeling system. SPARC (U.S. EPA, 2003) calculates a

large number of physical and chemical parameters from chemical molecular structure and basic

information about the environment (media, temperature, pressure, pH, etc.). For the 3MRA

modeling system, SPARC is used to estimate solubility, vapor pressure, Henry’s law constant,

octanol/water partition coefficient, air diffusivity, water diffusivity, and ionization potential at a

standard temperature and pH. These properties are contained in the 3MRA modeling system in

text files. The Chemical Properties Processor (CPP; U.S. EPA, 1999d) reads those files to

prepare the input files for the system modules. Prior to creating the input data sets, the CPP 
Section 17.0 Chemical Properties

17-2

Table 17-1. Chemical Properties by Module

Chemical property CPPa

Source Modules Media Modules Food Modules

Surface

Imp.

Aerated

Tank

LandfillWastepile LAUWatershedSurface

Water

Vadose/

Aquifer

TFW/

FFCb AFWc

Thermodynamic Properties (organic chemicals)

Molecular weight ! !

Density ! !

Molecular volume ! !

Boiling point !

Vapor pressure " !

Solubility " ! ! ! !! !

Air diffusivity " ! ! ! !! !

Water diffusivity " ! ! ! !! !

Ionization coefficient !

Partition Coefficients (organic chemicals)

Henry’s law constant " ! ! ! ! !! ! !

Octanol-water partition

coefficient

" ! !!

Soil-water partition

coefficient

" ! ! ! ! !! ! ! !

Degradation Constants (organic chemicals)

Hydrolysis rates " ! ! ! ! !! ! !

Aerobic biodegradation

rates

! ! ! ! ! !! ! !

Anaerobic

biodegradation rates

! ! ! ! ! !! ! !

Partition Coefficients (metals)

Partition coefficients

(waste, soil, surface

water, sediment)

! ! ! ! ! !! !

Sorption isotherms !

a Chemical Properties Processor b TFW = terrestrial food web

 FFC = farm food chain

c AFW = aquatic food web

" calculated and/or adjusted for media pH and temperature conditions by the CPP

! used directly without adjustment

adjusts the SPARC-calculated properties to the temperature and pH conditions for the site and

media being modeled. The CPP also calculates soil-water partition coefficients from octanolwater partition coefficients. U.S. EPA (1999c) describes the algorithms used within the CPP for

these adjustments and calculations.
Section 17.0 Chemical Properties

17-3

Table 17-2. Methodology and Data Sources for 3MRA Chemical Properties

Property Methodology References

Organic Chemicals

Thermodynamic properties and

partition coefficientsa

SPARC-calculated values, adjusted

by CPP for temperature and pH

U.S. EPA (2003)

U.S. EPA (1999c)

Hydrolysis rates Measured or estimated rate

constants adjusted by CPP for

temperature and pH

U.S. EPA (1996)

U.S. EPA (1999c)

Aerobic biodegradation rates Measured values from literature,

grouped by pH and temperature

regimes

Aronson et al. (1999)

Anaerobic biodegradation rates Measured values from literature,

grouped by pH, temperature, and

redox regimes

U.S. EPA (1999a)

Soil/water partition coefficients Calculated from Kow by CPP U.S. EPA (1999c)

Metals

Partition coefficients (waste, soil,

surface water, sediment)

Measured or estimated values,

presented as national distributions

U.S. EPA (1999e)

Sorption isotherms MINTEQA2 model U.S. EPA (1998, 1999b)

a molecular weight, density, volume, vapor pressure, boiling point, air and water diffusion coefficients, solubility, Henry's law

constant, octanol/water partition coefficient (Kow), ionization coefficient

MINTEQA2. The MINTEQA2 model was used to develop metal sorption isotherms

that are contained within the Vadose Zone and Aquifer Modules and used to provide the pH and

concentration-adjusted soil-water partition coefficients needed to estimate sorption of metal 

contaminants in the subsurface. MINTEQA2 is a equilibrium speciation model that calculates

the equilibrium composition of dilute aqueous solutions in the laboratory or in natural aqueous

systems. The model can calculate the equilibrium mass distribution among dissolved species,

adsorbed species, and multiple solid phases under a variety of conditions, including a gas phase

with constant partial pressure. For more information on MINTEQA2, see U.S. EPA (1998) and

U.S. EPA (1999b).

Other chemical properties were obtained from literature sources or estimated using

empirical methods and expert judgment. Anaerobic and aerobic biodegradation rates and

degradation products were collected using preestablished criteria for the evaluation of field and

laboratory studies (U.S. EPA, 1999a; Aronson et al., 1999). The collected biodegradation rates

are grouped by pH and temperature regimes and the CPP selects the appropriate value depending

on media pH and temperature conditions at a site, or within a waste management unit. 

Anaerobic degradation rates are also grouped by redox regime (reducing, sulfate reducing, and

methanogenic), which can be randomly selected during Monte Carlo runs.
Section 17.0 Chemical Properties

17-4

Hydrolysis rates were compiled by EPA scientists along with probable pathways and

degradation products for the hydrolysis reactions in question (U.S. EPA, 1996). EPA used

literature sources where available, and supplemented these published data with laboratory

experiments and expertise in structure activity relationships as needed. The overall hydrolysis

rate constants used by the 3MRA modeling system are calculated by the CPP as a summation of

the rate constants for acid, neutral, and base hydrolysis, using site-specific pH and temperature

conditions in the media being modeled (U.S. EPA, 1999c).

The metal sorption coefficients for surface soils, surface water, sediments, and wastes

were collected from literature where available, or estimated using a combination of empirical

relationships with available literature values, geochemical modeling using MINTEQA2, and

expert judgment. The methodology employed to collect or estimate these metal Kd values is

described in detail in U.S. EPA (1999e). To represent the nationwide variability in sorption

coefficients, the metal Kd values for each media are contained within the 3MRA modeling

system as distributions that are randomly sampled by the CPP during model execution. 

17.3 Quality Assurance/Quality Control

Quality assurance/quality control (QA/QC) protocols were developed and followed for

each chemical property data collection effort. These QA/QC protocols are described in the

documents referenced in Section 17.2.

17.4 Results

Appendix 17A provides the chemical property values included in the 3MRA modeling

system for the 46 chemicals in the representative national data set. These values are contained in

a set of text (.csv) files. During model execution, these files are read by the CPP to provide the

appropriate chemical property data to each module. Table 17-3 lists the text files and the

chemical properties that they contain.

Table 17-3. Chemical Property Files Contained within 3MRA Modeling System

File Name Contents

AerBio.csv Aerobic biodegradation rate constants (minimum, maximum, central tendency, standard deviation, and

distribution type); reaction products 

AnaBio.csv Anaerobic biodegradation rate constants (minimum, maximum, central tendency, standard deviation, and

distribution type); reaction products 

AnaRed.csv Anaerobic biodegradation rate constants, reducing redox regime (minimum, maximum, central tendency,

standard deviation, and distribution type); reaction products 

CAT.csv Catalyzed acid, neutral, and base hydrolysis rates; reaction products

MethBio.csv Anaerobic biodegradation rate constants, methanogenic redox regime (minimum, maximum, central

tendency, standard deviation, and distribution type); reaction products 

MICP.csv Metal sorption coefficients (minimum, maximum, central tendency, standard deviation, and distribution

type)

OCP.csv Organic chemical thermodynamic properties and partition coefficients

SO4Bio.csv Anaerobic biodegradation rate constants, sulfate-reducing redox regime (minimum, maximum, central

tendency, standard deviation, and distribution type); reaction products 
Section 17.0 Chemical Properties

17-5

17.5 Issues and Uncertainties

Issues and uncertainties associated with the various chemical properties in the

representative national data set can be found in the documentation listed for each property in

Section 17.2.

17.6 References

Aronson, D., M. Citra, K. Schuler, H. Printup, and P.H. Howard. 1999. Aerobic Biodegradation

of Organic Chemicals in Environmental Media: A Summary of Field and Laboratory

Studies. SRC TR 99-002. Syracuse Research Corporation. Syracuse, NY.

U.S. EPA (Environmental Protection Agency). 1996. Environmental Fate Constants for

Organic Chemicals under Consideration for EPA’s Hazardous Waste Identification Rule.

Office of Research and Development. Athens, GA.

U.S. EPA (Environmental Protection Agency). 1998. MINTEQA2/PRODEFA2, A Geochemical

Assessment Model for Environmental Systems: User Manual Supplement for Version 4.0.

Prepared for the U.S. Environmental Protection Agency by HydroGeoLogic, Inc.,

Contract No. 68-C6-0020.

U.S. EPA (Environmental Protection Agency). 1999a. Anaerobic Biodegradation of Organic

Chemicals in Groundwater: Summary of Field and Laboratory Studies. Office of Solid

Waste. Washington, DC.

U.S. EPA (Environmental Protection Agency). 1999b. Changes in the MINTEQA2 Modeling

Procedure for Estimating Metal Partition Coefficients in Groundwater, prepared by

HydroGeoLogic, Inc. for the U.S. Environmental Protection Agency, Washington, DC.

U.S. EPA (Environmental Protection Agency). 1999c. Chemical Database for HWIR99. Office

of Solid Waste. Athens, GA.

U.S. EPA (Environmental Protection Agency). 1999d. Documentation for the FRAMES-HWIR

Technology Software System, Volume 13: Chemical Properties Processor. Office of

Research and Development. Athens, GA.

U.S. EPA (Environmental Protection Agency). 1999e. Surface Water, Soil, and Waste Partition

Coefficients for Metals. Office of Solid Waste. Washington, DC.

U.S. EPA (Environmental Protection Agency). 2003. Prediction of Chemical Reactivity

Parameters and Physical Properties of Organic Compounds from Molecular Structure

Using SPARC. Internal Report. Ecosystems Research Division, National Exposure

Research Laboratory, Athens, GA. March.
Section 17.0 Chemical Properties

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Appendix 17A Chemical Properties Values in the Representative National Data Set

17-7

Appendix 17A

Chemical Properties Values in 

the 3MRA Modeling System

Representative National Data Set

Table 17A-1. Organic Chemical Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17-9

Table 17A-2a. Chemical Properties for Metals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17-11

Table 17A-2b. Metal Partition Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17-12

Table 17A-3. Aerobic Biodegradation Rates . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17-16

Table 17A-4. Anaerobic Biodegradation Rates . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17-17

Table 17A-5. Anaerobic Biodegradation Rates, Reducing Conditions . . . . . . . . . . . . . . 17-18

Table 17A-6a. Anaerobic Biodegradation Rates: Methanogenic Conditions . . . . . . . . . . 17-19

Table 17A-6b. Anaerobic Biodegradation Rates: Methanogenic Conditions . . . . . . . . . . 17-20

Table 17A-7. Anaerobic Biodegradation Rates - Sulfate Reducing Conditions . . . . . . . . 17-22

Table 17A-8. Catalyzed Hydrolysis Rates . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17-25
Appendix 17A Chemical Properties Values in the Representative National Data Set

17-8

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17-9

Table 17A-1. Organic Chemical Properties Chemical MW AirDif Volume VP Ka1 Sol 

g/mole cm2/s mL torr mg/L mg/L atm 

Acetonitrile 41.05 2.37E-06 2.57E+01 8.96E+00 NA 4.80E+00 Acrylonitrile 53.06 1.59E-06 3.94E+01 1.14E+01 NA 6.12E+00 Aniline 93.13 1.30E-06 7.28E+01 8.54E+00 0.234 7.51E+00 Benzene 78.11 1.71E-06 5.72E+01 8.17E+00 NA 5.78E+00 Benzo(a)pyrene 252.31 5.14E-07 1.99E+02 -4.60E+00 NA 3.33E+00 Bis-(2-ethylhexyl) phthalate 390.56 4.07E-07 3.24E+02 -7.20E+00 NA 3.64E+00 Carbondisulfide 76.14 2.19E-06 4.26E+01 7.51E+00 NA 1.63E+00 Chlorobenzene 112.56 1.34E-06 7.22E+01 7.21E+00 NA 5.52E+00 Chloroform 119.38 1.76E-06 4.87E+01 7.78E+00 NA 5.27E+00 Dibenz(a,h)anthracene 278.35 4.75E-07 2.13E+02 -2.07E+01 NA -6.00E-01 2,4-D [2,4-Dichlorophenoxyacetic acid] 221.04 7.96E-07 1.25E+02 6.90E+00 3.74 7.08E+00 Ethylenedibromide 187.86 1.36E-06 6.18E+01 8.12E+00 NA 5.86E+00 Hexachloro-1,3-butadiene 260.76 8.30E-07 1.17E+02 7.66E+00 NA 5.02E+00 Methoxychlor 345.65 5.23E-07 2.16E+02 -7.25E-01 NA 4.50E+00 Methylethylketone 72.11 1.70E-06 5.41E+01 7.81E+00 NA 3.28E+00 Methylmethacrylate 100.12 1.40E-06 7.22E+01 7.95E+00 NA 4.05E+00 Methylenechloride 84.93 2.15E-06 3.70E+01 7.57E+00 NA 4.31E+00 Nitrobenzene 123.11 1.15E-06 7.78E+01 8.21E+00 NA 5.89E+00 Pentachlorophenol 266.34 8.25E-07 1.24E+02 7.32E+00 4.47 3.70E+00 Phenol 94.11 1.33E-06 7.04E+01 1.03E+01 4.47 9.60E+00 
17-10

Chemical MW AirDif Volume VP Ka1 Sol 

g/mole cm2/s mL torr mg/L mg/L atm 

Table 17A-1. (continued) Pyridine 79.1 1.62E-06 5.45E+01 8.22E+00 2.58 4.23E+00 

2,3,7,8-Tetrachlorodibenzo-p-dioxin [2,3,7,8-TCDD] 321.97 6.10E-07 1.75E+02 -2.68E+00 NA 1.64E+00 

Tetrachloroethylene 165.83 1.37E-06 7.31E+01 7.77E+00 NA 4.67E+00 Thiram 240.44 5.67E-07 1.70E+02 8.08E+00 NA 4.63E+00 Toluene 92.14 1.42E-06 7.19E+01 7.86E+00 NA 5.60E+00 1,1,1-Trichloroethane 133.4 1.56E-06 6.95E+01 7.56E+00 NA 5.16E+00 Trichloroethylene 131.39 1.60E-06 6.11E+01 7.68E+00 NA 4.65E+00 Vinylchloride 62.5 2.57E-06 3.62E+01 7.17E+00 NA 4.87E-01 Properties generated by SPARC chemical properties estimator MW = molecular weight; AirDif = air diffusivity; Volume = molar volume; VP = vapor pressure; Ka1 = ionization coefficient Sol = solubility; HLC = Henry's Law constant; Kow = octanol/water partition coefficient; Koc = soil / water partition coefficient NA = not available
Appendix 17A Chemical Properties Values in the Representative National Data Set

17-11

Table 17A-2a. Chemical Properties for Metals (MICP.csv)

Chemical

MW

Wdiff

(mean) Wdiff (min) Wdiff (max)

Wdiff

(dist) Sol

g/mole cm2/s cm2/s cm2/s - mg/L

Antimony 121.75 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Arsenic 74.92 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Barium 137.33 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Beryllium 9.01218 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Cadmium 112.4 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Chromium III 52 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Chromium VI 52 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Lead 207.2 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Divalent mercury 200 1.00E-04 Constant 1.00E+05

Elemental mercury 200 1.00E-04 Constant 2.50E-02

Methyl mercury 215 1.00E-04 Constant 1.00E+05

Nickel (+2) 58.7 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Selenium (+6) 78.96 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Silver 107.87 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Thallium 204.37 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Vanadium 50.9415 - 1.00E-04 1.00E-02 Uniform 1.00E+05

Zinc 65.38 - 1.00E-04 1.00E-02 Uniform 1.00E+05

MW = molecular weight; Wdiff = water diffusivity

Sol = solubility limit for sediment, soil, and wastes in LAUs, waste piles, surface impounments, and aerated tanks 
17-12

Table 17A-2b. Metal Partition Coefficients (Kd values; MICP.csv) Chemical Statistic Environmental Media Kd Values (L/kg) Waste Kd Values (L/kg) Organic carbon Soil Sediment Surface Water LAU Waste Pile Landfill Su

Impo

Antimony min 0 1.258925 3.981072 7943.282 1.00714 1.00714 1.00714 794

mean 5.01E+02 199.5262 3981.072 63095.73 159.621 159.621 159.621 630max 2.00E+04 501.1872 63095.73 79432.82 400.9498 400.9498 400.9498 794std. dev. 12.58925 63.09573 3.162278 10.0714 10.0714 10.0714 3.distrib. constant triangular triangular triangular triangular triangular triangular 

Arsenic min 1.995262 39.81072 100 1.59621 1.59621 1.59621 

mean 0 1584.893 251.1886 7943.282 1267.915 1267.915 1267.915 794

max 19952.62 19952.62 1000000 15962.1 15962.1 15962.1 std. dev. 5.011872 5.011872 3.162278 4.009498 4.009498 4.009498 3.distrib. constant triangular triangular triangular triangular triangular triangular 

Barium min 5.011872 7.943282 794.3282 4.009498 4.009498 4.009498 794

mean 0 100 316.2278 10000 80 80 80 max 2511.886 1584.893 31622.78 2009.509 2009.509 2009.509 3std. dev. 5.011872 6.309573 2.511886 4.009498 4.009498 4.009498 2.5distrib. constant triangular triangular triangular triangular triangular triangular 

Beryllium min 1.00E+03 50.11872 6.309573 630.9573 40.09498 40.09498 40.09498 630

mean 3.16E+04 158.4893 630.9573 15848.93 126.7915 126.7915 126.7915 158max 2.00E+05 12589.25 3162278 6309573 10071.4 10071.4 10071.4 630std. dev. 10 79.43282 5.011872 8 8 8 5.0

distrib. constant triangular triangular triangular triangular triangular triangular 
17-13

Chemical Statistic Environmental Media Kd Values (L/kg) Waste Kd Values (L/kg) Organic carbon Soil Sediment Surface Water LAU Waste Pile Landfill Su

Impo

Table 17A-2b. (continued) Cadmium min 2.51E+03 1.258925 3.162278 630.9573 1.00714 1.00714 1.00714 630

mean 1.58E+05 501.1872 1995.262 79432.82 400.9498 400.9498 400.9498 794max 3.16E+05 100000 19952623 1995262 80000 80000 80000 199std. dev. 6.309573 63.09573 3.981072 5.047659 5.047659 5.047659 3.9distrib. constant triangular triangular triangular triangular triangular triangular 

Chromium III min 10 79.43282 7943.282888 794

mean 0 6309.573 79432.82 125892.5 5047.659 5047.659 5047.659 125max 50118.72 794328.2 1000000 40094.98 40094.98 40094.98 std. dev. 2.511886 31.62278 2.511886 2.009509 2.009509 2.009509 2.5distrib. constant triangular triangular triangular triangular triangular triangular 

Chromium VI min 0.199526 1 3981.072 0.159621 0.159621 0.159621 398

mean 0 6.309573 50.11872 15848.93 5.047659 5.047659 5.047659 158max 1995.262 25118.86 125892.5 1596.21 1596.21 1596.21 125std. dev. 6.309573 25.11886 3.162278 5.047659 5.047659 5.047659 3.distrib. constant triangular triangular triangular triangular triangular triangular 

Divalent mercury min 1.00E+04 158.4893 6309.573 15848.93 126.7915 126.7915 126.7915 158

mean 5.00E+04 3981.072 79432.82 199526.2 3184.857 3184.857 3184.857 199max 1.00E+05 630957.3 1000000 7943282 504765.9 504765.9 504765.9 794std. dev. 5.011872 3.981072 2.511886 4.009498 4.009498 4.009498 2.5distrib. triangular triangular triangular triangular triangular triangular triangular 
17-14

Chemical Statistic Environmental Media Kd Values (L/kg) Waste Kd Values (L/kg) Organic carbon Soil Sediment Surface Water LAU Waste Pile Landfill Su

Impo

Table 17A-2b. (continued) Elemental mercury min 1.00E-03 158.4893 6309.573 15848.93 126.7915 126.7915 126.7915 158

mean 1.00E-03 3981.072 79432.82 199526.2 3184.857 3184.857 3184.857 199max 1.00E+00 630957.3 1000000 7943282 504765.9 504765.9 504765.9 794std. dev. 3.162278 3.981072 2.511886 2.529822 2.529822 2.529822 2.5distrib. triangular triangular triangular triangular triangular triangular triangular 

Lead min 6.31E+03 5.011872 100 2511.886 4.009498 4.009498 4.009498 25

mean 1.26E+05 5011.872 39810.72 501187.2 4009.498 4009.498 4009.498 50max 3.98E+05 100000 10000000 3162278 80000 80000 80000 3std. dev. 15.84893 79.43282 2.511886 12.67915 12.67915 12.67915 2.5distrib. constant triangular triangular triangular triangular triangular triangular 

Methyl mercury min 5.00E+04 19.95262 630.9573 15848.93 15.9621 15.9621 15.9621 158

mean 1.00E+05 501.1872 7943.282 79432.82 400.9498 400.9498 400.9498 794max 5.00E+05 63095.73 100000 1584893 50476.59 50476.59 50476.59 158std. dev. 3.981072 3.162278 5.011872 3.184857 3.184857 3.184857 5.0distrib. Triangular triangular triangular triangular triangular triangular triangular 

Nickel (+2) min 5.01E+04 10 1.995262 3162.278888 3

mean 1.26E+05 794.3282 7943.282 25118.86 635.4626 635.4626 635.4626 25max 2.51E+05 6309.573 10000 501187.2 5047.659 5047.659 5047.659 50std. dev. 3.981072 63.09573 2.511886 3.184857 3.184857 3.184857 2.5distrib. constant triangular triangular triangular triangular triangular triangular 

Selenium (+6) min 0.501187 10 6309.573 0.40095 0.40095 0.40095 630

mean 0 19.95262 3981.072 25118.86 15.9621 15.9621 15.9621 25

max 251.1886 10000 63095.73 200.9509 200.9509 200.9509 630std. dev. 2.511886 15.84893 2.511886 2.009509 2.009509 2.009509 2.5distrib. constant triangular triangular triangular triangular triangular triangular 
17-15

Chemical Statistic Environmental Media Kd Values (L/kg) Waste Kd Values (L/kg) Organic carbon Soil Sediment Surface Water LAU Waste Pile Landfill Su

Impo

Table 17A-2b. (continued) Silver min 10 125.8925 25118.86888 25

mean 0 398.1072 3981.072 158489.3 318.4857 318.4857 318.4857 158max 31622.78 630957.3 1995262 25298.22 25298.22 25298.22 199std. dev. 6.309573 12.58925 3.981072 5.047659 5.047659 5.047659 3.9distrib. constant triangular triangular triangular triangular triangular triangular 

Thallium min 0.063096 0.316228 1000 0.050477 0.050477 0.050477 

mean 0 3.162278 19.95262 12589.25 2.529822 2.529822 2.529822 125max 31.62278 3162.278 31622.78 25.29822 25.29822 25.29822 3std. dev. 7.943282 12.58925 10 6.354626 6.354626 6.354626 distrib. constant triangular triangular triangular triangular triangular triangular 

Vanadium min 3.162278 2.511886 316.2278 2.529822 2.529822 2.529822 3

mean 0 50.11872 125.8925 5011.872 40.09498 40.09498 40.09498 50max 316.2278 1584.893 31622.78 252.9822 252.9822 252.9822 3std. dev. 31.62278 7.943282 3.981072 25.29822 25.29822 25.29822 3.9distrib. constant triangular triangular triangular triangular triangular triangular 

Zinc min 3.98E+04 0.1 31.62278 3162.278 0.08 0.08 0.08 3

mean 7.94E+04 501.1872 12589.25 100000 400.9498 400.9498 400.9498 max 2.51E+06 100000 1584893 7943282 80000 80000 80000 794std. dev. 10 39.81072 3.162278 8 8 8 3.

distrib. constant triangular triangular triangular triangular triangular triangular 
Appendix 17A Chemical Properties Values in the Representative National Data Set

17-16

Table 17A-3. Aerobic Biodegradation Rates

(AerBio.csv)

Name

Aerobic biodegradation rate (1/day)

Distribution

min central max. type Reaction product

Acetone 0 0.035 1.2 Uniform

Benzene 0 0.096 3.3 Uniform

Benzo(a)anthracene 0.000096 0.0035 0.072 Uniform

Benzo(a)pyrene 0 0.0027 0.057 Uniform

Bis(2-ethylhexy)phthalate 0 0.0205 0.23 Uniform

Chrysene 0 0.003 0.037 Uniform

m-Cresol 0.0035 0.133 1.16 Uniform

o-Cresol 0.069 0.4 4.61 Uniform

p-Cresol 0.079 1.75 13.15 Uniform

Dichloromethane 0.00362 0.0546 0.533 Uniform

Ethylbenzene 0.003 0.113 4.8 Uniform

Fluoranthene 0 0.0048 0.045 Uniform

Fluorene 0.0018 0.015 0.33 Uniform

Methanol 0 0.118 0.693 Uniform

Methyl ethyl ketone 0.4 0.69 1.4 Uniform

Naphthalene 0 0.308 5 Uniform

Phenol 0.024 0.21 11 Uniform

Pyrene 0 0.00345 0.052 Uniform

Tetrachloroethylene 0 0 0.139 Uniform

Toluene 0 0.2 42.5 Uniform

m-Xylene 0 0.057 0.76 Uniform

o-Xylene 0 0.054 7.625 Uniform

p-Xylene 0 0.052 0.56 Uniform

Divalent Mercury 1.00E-05 5.00E-04 5.00E-03 Triangular Methyl Mercury

Methyl Mercury 1.00E-04 5.00E-03 5.00E-02 Triangular Divalent Mercury
Appendix 17A Chemical Properties Values in the Representative National Data Set

17-17

Table 17A-4. Anaerobic Biodegradation Rates (AnaBio.csv)

Chemical

Anaerobic Biodegradation Rate 

(k_bio, 1/day)1

Distribution

Type

Reaction

minimum mean maximum std. dev. Product

Acenaphthalene 0.0043 0.0043 0.0043 Constant

Benzene 0 0 0.071 0.0152 Uniform

1,1'-Biphenyl 0 0.00016 0.019 0.00944 Uniform

Carbon tetrachloride 0 0.16343 1.73 0.572 Uniform

Chloroform 0.004 0.0315 0.25 0.0884 Uniform

m-Cresol 0.0029 0.029 0.033 0.0138 Uniform

o-Cresol 0 0.005 0.034 0.0172 Uniform

p-Cresol 0.035 0.037 0.048 0.007 Uniform

Cumene 0 0 0 Constant

Dichlorodifluoromethane

(CFC-12)

0 0 0 Constant

1,2-Dichloroethane 0.0076 0.0076 0.0076 Constant

Dichloromethane 0.0064 0.0064 0.0064 Constant

2,4-Dichlorophenol 0 0.016 0.12 0.0501 Uniform

Dioxane 0 0 0 Constant

Ethylbenzene 0 0.0031 0.46 0.0762 Uniform

Fluorene 0 0.00015 0.00145 0.00069 Uniform

Methanol 0 0.036 0.34 0.0697 Uniform

1-Methylnaphthalene 0 0 0.057 0.0214 Uniform

Naphthalene 0 0 0.03 0.00791 Uniform

Nitrobenzene 0.0037 0.0037 0.1168 0.0427 Uniform

Pentachlorophenol 0 0 0 0 Constant

Phenol 0 0.032 0.2 0.0651 Uniform

Pyridine 0 0.01 0.02 0.0102 Uniform

Styrene 0 0 0 Constant

Tetrachloroethylene 0 0.00186 0.071 0.0223 Uniform

Toluene 0 0.02 0.186 0.0372 Uniform

1,1,2-Trichloro-1,2,2-

trifluoroethane (CFC-113)

0 0 0 Constant

1,1,1-Trichloroethane 0 0.00355 0.041 0.013 Uniform

(continued)
Table 17A-4. (continued)

Appendix 17A Chemical Properties Values in the Representative National Data Set

Chemical

Anaerobic Biodegradation Rate 

(k_bio, 1/day)1

Distribution

Type

Reaction

minimum mean maximum std. dev. Product

17-18

Trichloroethylene 0.00082 0.0016 0.04 0.00889 Uniform

Trichloroflouromethane

(CFC-11)

0.0016 0.0016 0.0016 Constant

1,3,5-Trimethylbenzene 0 0 0.0039 0.00174 Uniform

Vinyl Chloride 0 0.00405 0.0582 0.0139 Uniform

m-Xylene 0 0.006 0.32 0.0675 Uniform

o-Xylene 0 0.004 0.21 0.0468 Uniform

p-Xylene 0 0.0052 0.17 0.0367 Uniform

Divalent mercury 1.00E-05 1.00E-04 1.00E-03 Triangular Methyl

mercury

Methyl mercury 5.00E-05 5.00E-04 5.00E-03 Triangular Divalent

mercury

1

 Same rates for all pH and temperature regimes

Table 17A-5. Anaerobic Biodegradation Rates, Reducing Conditions (AnaRed.csv)

Chemical

Anaerobic biodegradation rate (k_bio, 1/d)

Degradation

minimum mean maximum Product

distribution

type

Divalent mercury 5.00E-03 1.00E-02 1.00E-01 triangular Elemental mercury

Methyl mercury 1.00E-05 1.00E-03 1.00E-02 triangular Elemental mercury

Elemental mercury 1.00E-05 1.00E-03 1.00E-02 triangular Divalent mercury
Appendix 17A Chemical Properties Values in the Representative National Data Set

17-19

Table 17A-6a. Anaerobic Biodegradation Rates:

Methanogenic Conditions (MethBio.csv)

[statistical distributions, all pH and temperature regimes]

Chemical

Distribution

type

Anaerobic biodegradation rate (k_bio, 1/d)

minimum mean maximum std. dev.

Acenaphthalene Constant 0.0043 0.0043 0.0043

1,1'-Biphenyl Uniform 0 0.00016 0.019 0.00944

Carbon tetrachloride Uniform 0 0.16343 1.73 0.572

m-Cresol Uniform 0.0029 0.029 0.033 0.0138

o-Cresol Uniform 0 0.005 0.034 0.0172

p-Cresol Uniform 0.035 0.037 0.048 0.007

Cumene Constant 0 0 0

Dichlorodifluoromethane (CFC-12) Constant 0 0 0

1,2-Dichloroethane Constant 0.0076 0.0076 0.0076

2,4-Dichlorophenol Uniform 0 0.016 0.12 0.0501

Dioxane Constant 0 0 0

Ethylbenzene Uniform 0 0.0031 0.46 0.0762

Fluorene Uniform 0 0.00015 0.00145 0.00069

Methanol Uniform 0 0.036 0.34 0.0697

1-Methylnaphthalene Uniform 0 0 0.057 0.0214

Naphthalene Uniform 0 0 0.03 0.00791

Styrene Constant 0 0 0

1,1,2-Trichloro-1,2,2-

trifluoroethane (CFC-113)

Constant 0 0 0

Trichloroflouromethane (CFC-11) Constant 0.0016 0.0016 0.0016

1,3,5-Trimethylbenzene Uniform 0 0 0.0039 0.00174

m-Xylene Uniform 0 0.006 0.32 0.0675

o-Xylene Uniform 0 0.004 0.21 0.0468

p-Xylene Uniform 0 0.0052 0.17 0.0367
17-20

Table 17A-6b. Anaerobic Biodegradation Rates: Methanogenic Conditions (MethBio.cs

[empirical distributions, by pH and temperature regime] Chemical Anaerobic biodegradation rate (k_bio, 1/d) min. mean max. std. dev. p5 p6 p7 p8 p9 p10 p11 p

T<15, pH<6 Benzene 0 0 Toluene 0.043 0 Tetrachloroethylene 0 1,1,1-Trichloroethane 0.011 Trichloroethylene 0 Nitrobenzene 0.0037 Pentachlorophenol 1.41E-03 1.98E-03 T<15, 6<=pH<=8 Benzene 0 0 0 0 0 0 0.000108 0.0015 0.002 0.00714 0.017 

Toluene 0 0 0 0.042 0.042 0.043 0.0532 0.093 0.1 0.186 Tetrachloroethylene 0 0 0.000735 0.0109 0.071 1,1,1-Trichloroethane 0 0.0013 0.0037 0.0375 0.041 Trichloroethylene 0 0 0 0.00062 0.0023 0.0034 Nitrobenzene Pentachlorophenol 1.97E-03 4.94E-03 Phenol 0 0.13 Pyridine Dichloromethane 0.0064 Vinyl Chloride 0.00093 0.00297 
17-21

Chemical Anaerobic biodegradation rate (k_bio, 1/d) min. mean max. std. dev. p5 p6 p7 p8 p9 p10 p11 p

Table 17A-6b. (continued) T<15, pH>8 Pentachlorophenol 5.75E-03 Vinyl chloride 0 T>=15, pH<6 Trichloroethylene 0 T>=15, 6<=pH<=8 Benzene 0 0 0 0 0 0.005 0.0074 Toluene 0 0 0 0.003 0.0098 0.0115 0.018 0.028 0.032 0.034 Tetrachloroethylene 0.0084 0.003 1,1,1-Trichloroethane 0.0092 Trichloroethylene 0.039 0.016 0.013
17-22

Table 17A-7. Anaerobic Biodegradation Rates - Sulfate Reducing Conditions (SO4Bio.c

Chemical Distribution type Anaerobic biodegradation rates (k_bio, 1/d) minimum mean maximum std. dev. p5 p6 All pH and Temperature conditions Acenaphthalene Constant 0.0043 0.0043 0.0043 1,1'-Biphenyl Uniform 0 0.00016 0.019 0.00944 Carbon Tetrachloride Uniform 0 0.16343 1.73 0.572 m-Cresol Uniform 0.0029 0.029 0.033 0.0138 o-Cresol Uniform 0 0.005 0.034 0.0172 p-Cresol Uniform 0.035 0.037 0.048 0.007 Cumene Constant 0 0 0 Dichlorodifluoromethane (CFC-12) Constant 0 0 0 1,2-Dichloroethane Constant 0.0076 0.0076 0.0076 2,4-Dichlorophenol Uniform 0 0.016 0.12 0.0501 Dioxane Constant 0 0 0 Ethylbenzene Uniform 0 0.0031 0.46 0.0762 Fluorene Uniform 0 0.00015 0.00145 0.00069 Methanol Uniform 0 0.036 0.34 0.0697 1-Methylnaphthalene Uniform 0 0 0.057 0.0214 Naphthalene Uniform 0 0 0.03 0.00791 Styrene Constant 0 0 0 1,1,2-Trichloro-1,2,2-trifluoroethane (CFC-113) Constant 0 0 0 
17-23

Chemical Distribution type Anaerobic biodegradation rates (k_bio, 1/d) minimum mean maximum std. dev. p5 p6 

Table 17A-7. (continued) Trichloroflouromethane (CFC-11) Constant 0.0016 0.0016 0.0016 1,3,5-Trimethylbenzene Uniform 0 0 0.0039 0.00174 m-Xylene Uniform 0 0.006 0.32 0.0675 o-Xylene Uniform 0 0.004 0.21 0.0468 p-Xylene Uniform 0 0.0052 0.17 0.0367 T<15, pH<6 Benzene Demp 0 Phenol Demp 0.2 Toluene Demp 0 T<15 6<=pH<=8 Benzene Demp 0 0 0.00134 0.0029 0.0041 0.00

NitroBenzene Demp 0.00263 Phenol Demp 0 0.0135 Tetrachloroethylene Demp 0 0.00405 Toluene Demp 0.0045 0.0024 0.01 0.016 0.019 0.01,1,1-Trichloroethane Demp 0 0 0.01 Trichloroethylene Demp 0.00086 0.00074 0.0013 0.00231 0.0033 0.00Vinyl Chloride Demp 0.0008 
17-24

Chemical Distribution type Anaerobic biodegradation rates (k_bio, 1/d) minimum mean maximum std. dev. p5 p6 

Table 17A-7. (continued) T>=15, pH<6 Benzene Demp 0 Chloroform Demp 0.01562 Pentachlorophenol Demp 0 Tetrachloroethylene Demp 0.00073 Toluene Demp 0.0086 Trichloroethylene Demp 0 0.0011 T>=15, 6<=pH<=8 Benzene Demp 0 0.003 0.0041 0.0237 0.0308 Chloroform Demp 0.03 0.142 Pyridine Demp 0.014 Tetrachloroethylene Demp 0.0065 0.054 Toluene Demp 0.011 0.018 0.027 0.0446 0.045 0.0

1,1,1-Trichloroethane Demp 0.003 0.0092 0.0099 Trichloroethylene Demp 0.00069 0.0015 0.00153 0.0029 0.003 0.0Vinyl Chloride Demp 0.0069 0.0082 Demp = empirical distribution
17-25

Table 17A-8. Catalyzed Hydrolysis Rates (CAT.csv) Chemical Hydrolysis rate Reaction Products 1 2

Acid Hydrolysis Rates (k_HA, L/mole-day) Acrylonitrile 1.368925394 Acrylamide Neutral Hydrolysis Rates (k_HN, 1/day) Chloroform 0.000000274 Carbon monoxide Hydrochloric acid Ethylene dibromide 0.001724846 Hydrobromic acid Vinyl bromide Methoxychlor 0.001889117 2,2-Bis(p-methoxyphenyl)-1,1- dichloroethylene Anisoin 

Methylene chloride 0.00000274 Formaldehyde Hydrochloric acid Thiram 0.119917864 -- 1,1,1-Trichloroethane 0.001752225 1,1-Dichloroethylene Acetic acid Base Hydrolysis Rates (k_HB, L/mole-day) Acetonitrile 0.123203285 Acetamide Acrylonitrile 14.23682409 Acrylamide Bis-(2-ethylhexyl) phthalate 3.832991102 2-Ethylhexanol 2-Ethylhexyl hydrogen phthalate Carbon disulfide 86.24229979 Carbonyl sulfide Chloroform 7.501711157 Carbon monoxide Hydrochloric acid Methoxychlor 32.85420945 2,2-Bis(p-methoxyphenyl)-1,1- dichloroethylene Anisoin 

Methyl methacrylate 5201.916496 Methacrylic acid Methanol Methylene chloride 0.00164271 Formaldehyde Hydrochloric acid Thiram 99657.76865 -- 1,1,1-Trichloroethane 6570.841889 1,1-Dichloroethylene Acetic acid