### 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 A quatic 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 sol ubility, 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 CPP a Source Modules Media Modules Food Modules
Surface

Imp. Aerated Tank Landfill Wastepile LAU Watershed Surface Water Vadose/ Aquifer TFW/ FFC b AFW
c Thermodynamic Propertie s (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 andmedia 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 coefficients a 

### 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 poin t, air and water diffusion coefficients, solubility, Henry's law

constant, octanol/water partition coe fficient (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 preesta blished 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 th e 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 (m inimum, maximum, central tendency, standard deviation, and distri bution type); reaction products CAT.csv Catalyzed acid, neutral, and ba se 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 Me dia: 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



## 17-6 This page intentionally left blank

### 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 Biodegradati on 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 This page intentionally left blank

## 17-9 Appendix 17A Chemical Properties Values in the Representative National Data SetTable 17A-1. Organic Chemical PropertiesChemicalMW AirDif Volume VP Ka1 Sol HLC Kowg/mole cm2/s mL torr mg/L mg/L atm m3/mol mL/mLAcetonitrile 41.05 2.37E-06 2.57E+01 8.96E+00 NA 4.80E+00 2.89E+00 1.61E+00Acrylonitrile 53.06 1.59E-06 3.94E+01 1.14E+01 NA 6.12E+00 4.08E+00 1.57E+00Aniline 93.13 1.30E-06 7.28E+01 8.54E+00 0.234 7.51E+00 1.16E-01 -9.47E-01Benzene 78.11 1.71E-06 5.72E+01 8.17E+00 NA 5.78E+00 1.40E+00 3.80E-01Benzo(a)pyrene 252.31 5.14E-07 1.99E+02 -4.60E+00 NA 3.33E+00 -8.30E+00 4.67E+00Bis-(2-ethylhexyl) phthalate 390.56 4.07E-07 3.24E+02 -7.20E+00 NA 3.64E+00 -1.04E+01 3.55E+00Carbondisulfide 76.14 2.19E-06 4.26E+01 7.51E+00 NA 1.63E+00 1.58E+00 4.41E-01Chlorobenzene 112.56 1.34E-06 7.22E+01 7.21E+00 NA 5.52E+00 8.59E-01 6.06E-01Chloroform 119.38 1.76E-06 4.87E+01 7.78E+00 NA 5.27E+00 1.71E+00 1.62E-01Dibenz(a,h)anthracene 278.35 4.75E-07 2.13E+02 -2.07E+01 NA -6.00E-01 -1.94E+01 7.78E+002,4-D [2,4-Dichlorophenoxyacetic acid] 221.04 7.96E-07 1.25E+02 6.90E+00 3.74 7.08E+00 -7.04E-01 -5.35E-02Ethylenedibromide 187.86 1.36E-06 6.18E+01 8.12E+00 NA 5.86E+00 1.66E+00 -1.28E-01Hexachloro-1,3-butadiene 260.76 8.30E-07 1.17E+02 7.66E+00 NA 5.02E+00 2.17E+00 1.02E-01Methoxychlor 345.65 5.23E-07 2.16E+02 -7.25E-01 NA 4.50E+00 -5.53E+00 4.27E+00Methylethylketone 72.11 1.70E-06 5.41E+01 7.81E+00 NA 3.28E+00 3.51E+00 1.54E+00Methylmethacrylate 100.12 1.40E-06 7.22E+01 7.95E+00 NA 4.05E+00 3.02E+00 1.05E+00Methylenechloride 84.93 2.15E-06 3.70E+01 7.57E+00 NA 4.31E+00 1.31E+00 1.42E-01Nitrobenzene 123.11 1.15E-06 7.78E+01 8.21E+00 NA 5.89E+00 1.53E+00 1.47E+00Pentachlorophenol 266.34 8.25E-07 1.24E+02 7.32E+00 4.47 3.70E+00 3.15E+00 7.29E-01Phenol 94.11 1.33E-06 7.04E+01 1.03E+01 4.47 9.60E+00 -1.45E-01 -2.00E+00(continued)

## 17-10 Appendix 17A Chemical Properties Values in the Representative National Data SetChemicalMW AirDif Volume VP Ka1 Sol HLC Kowg/mole cm2/s mL torr mg/L mg/L atm m3/mol mL/mLTable 17A-1. (continued)Pyridine 79.1 1.62E-06 5.45E+01 8.22E+00 2.58 4.23E+00 3.01E+00 8.22E-012,3,7,8-Tetrachlorodibenzo-p-dioxin[2,3,7,8-TCDD] 321.97 6.10E-07 1.75E+02 -2.68E+00 NA 1.64E+00 -4.90E+00 5.01E+00Tetrachloroethylene 165.83 1.37E-06 7.31E+01 7.77E+00 NA 4.67E+00 2.44E+00 6.63E-01Thiram 240.44 5.67E-07 1.70E+02 8.08E+00 NA 4.63E+00 2.94E+00 -1.09E-01Toluene 92.14 1.42E-06 7.19E+01 7.86E+00 NA 5.60E+00 1.34E+00 3.89E-011,1,1-Trichloroethane 133.4 1.56E-06 6.95E+01 7.56E+00 NA 5.16E+00 1.65E+00 2.80E-01Trichloroethylene 131.39 1.60E-06 6.11E+01 7.68E+00 NA 4.65E+00 2.27E+00 6.72E-01Vinylchloride 62.5 2.57E-06 3.62E+01 7.17E+00 NA 4.87E-01 1.55E+00 5.55E-01Properties generated by SPARCchemical properties estimatorMW = molecular weight; AirDif = air diffusivity; Volume = molar volume; VP = vapor pressure; Ka1 = ionization coefficientSol = solubility; HLC = Henry's Law constant; Kow = octanol/water partition coefficient; Koc = soil / water partition coefficientNA = 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 cm 2 

### /s cm 2 

### /s cm 2 

### /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 Appendix 17A Chemical Properties Values in the Representative National Data SetTable 17A-2b. Metal Partition Coefficients (Kd values; MICP.csv)Chemical StatisticEnvironmental Media Kd Values (L/kg) Waste Kd Values (L/kg)Organiccarbon Soil SedimentSurfaceWater LAU Waste Pile LandfillSurfaceImpoundmentAeratedTankAntimony min 0 1.258925 3.981072 7943.2821.00714 1.00714 1.00714 7943.282347 7943.282mean 5.01E+02 199.5262 3981.072 63095.73 159.621 159.621 159.621 63095.73445 63095.73max 2.00E+04 501.1872 63095.73 79432.82 400.9498 400.9498 400.9498 79432.82347 79432.82std. dev. 12.58925 63.09573 3.16227810.0714 10.0714 10.0714 3.16227766 3.162278distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularArsenic min 1.995262 39.81072 100 1.59621 1.59621 1.59621 100 100mean 0 1584.893 251.1886 7943.282 1267.915 1267.915 1267.915 7943.282347 7943.282max 19952.62 19952.62 1000000 15962.1 15962.1 15962.1 1000000 1000000std. dev. 5.011872 5.011872 3.1622784.009498 4.009498 4.009498 3.16227766 3.162278distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularBarium min 5.011872 7.943282 794.32824.009498 4.009498 4.009498 794.3282347 794.3282mean 0 100 316.2278 10000 80 80 80 10000 10000max 2511.886 1584.893 31622.78 2009.509 2009.509 2009.509 31622.7766 31622.78std. dev. 5.011872 6.309573 2.5118864.009498 4.009498 4.009498 2.511886432 2.511886distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularBeryllium min 1.00E+03 50.11872 6.309573630.9573 40.09498 40.09498 40.09498 630.9573445 630.9573mean 3.16E+04 158.4893 630.9573 15848.93 126.7915 126.7915 126.7915 15848.93192 15848.93max 2.00E+05 12589.25 3162278 6309573 10071.4 10071.4 10071.4 6309573.445 6309573std. dev. 10 79.43282 5.011872 8 8 8 5.011872336 5.011872distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangular(continued)

## 17-13 Appendix 17A Chemical Properties Values in the Representative National Data SetChemical StatisticEnvironmental Media Kd Values (L/kg) Waste Kd Values (L/kg)Organiccarbon Soil SedimentSurfaceWater LAU Waste Pile LandfillSurfaceImpoundmentAeratedTankTable 17A-2b. (continued)Cadmium min 2.51E+03 1.258925 3.162278630.9573 1.00714 1.00714 1.00714 630.9573445 630.9573mean 1.58E+05 501.1872 1995.262 79432.82 400.9498 400.9498 400.9498 79432.82347 79432.82max 3.16E+05 100000 19952623 1995262 80000 80000 80000 1995262.315 1995262std. dev. 6.309573 63.09573 3.9810725.047659 5.047659 5.047659 3.981071706 3.981072distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularChromium III min 10 79.43282 7943.2828887943.282347 7943.282mean 0 6309.573 79432.82 125892.5 5047.659 5047.659 5047.659 125892.5412 125892.5max 50118.72 794328.2 1000000 40094.98 40094.98 40094.98 1000000 1000000std. dev. 2.511886 31.62278 2.5118862.009509 2.009509 2.009509 2.511886432 2.511886distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularChromium VI min 0.199526 1 3981.072 0.159621 0.159621 0.159621 3981.071706 3981.072mean 0 6.309573 50.11872 15848.93 5.047659 5.047659 5.047659 15848.93192 15848.93max 1995.262 25118.86 125892.5 1596.21 1596.21 1596.21 125892.5412 125892.5std. dev. 6.309573 25.11886 3.1622785.047659 5.047659 5.047659 3.16227766 3.162278distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularDivalentmercurymin 1.00E+04 158.4893 6309.573 15848.93 126.7915 126.7915 126.7915 15848.93192 15848.93mean 5.00E+04 3981.072 79432.82 199526.2 3184.857 3184.857 3184.857 199526.2315 199526.2max 1.00E+05 630957.3 1000000 7943282 504765.9 504765.9 504765.9 7943282.347 7943282std. dev. 5.011872 3.981072 2.5118864.009498 4.009498 4.009498 2.511886432 2.511886distrib. triangular triangular triangular triangulartriangular triangular triangular triangular triangular(continued)

## 17-14 Appendix 17A Chemical Properties Values in the Representative National Data SetChemical StatisticEnvironmental Media Kd Values (L/kg) Waste Kd Values (L/kg)Organiccarbon Soil SedimentSurfaceWater LAU Waste Pile LandfillSurfaceImpoundmentAeratedTankTable 17A-2b. (continued)Elementalmercurymin 1.00E-03 158.4893 6309.573 15848.93 126.7915 126.7915 126.7915 15848.93192 15848.93mean 1.00E-03 3981.072 79432.82 199526.2 3184.857 3184.857 3184.857 199526.2315 199526.2max 1.00E+00 630957.3 1000000 7943282 504765.9 504765.9 504765.9 7943282.347 7943282std. dev. 3.162278 3.981072 2.5118862.529822 2.529822 2.529822 2.511886432 2.511886distrib. triangular triangular triangular triangulartriangular triangular triangular triangular triangularLead min 6.31E+03 5.011872 100 2511.886 4.009498 4.009498 4.009498 2511.886432 2511.886mean 1.26E+05 5011.872 39810.72 501187.2 4009.498 4009.498 4009.498 501187.2336 501187.2max 3.98E+05 100000 10000000 3162278 80000 80000 80000 3162277.66 3162278std. dev. 15.84893 79.43282 2.51188612.67915 12.67915 12.67915 2.511886432 2.511886distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularMethylmercurymin 5.00E+04 19.95262 630.9573 15848.93 15.9621 15.9621 15.9621 15848.93192 15848.93mean 1.00E+05 501.1872 7943.282 79432.82 400.9498 400.9498 400.9498 79432.82347 79432.82max 5.00E+05 63095.73 100000 1584893 50476.59 50476.59 50476.59 1584893.192 1584893std. dev. 3.981072 3.162278 5.0118723.184857 3.184857 3.184857 5.011872336 5.011872distrib. Triangular triangular triangular triangulartriangular triangular triangular triangular triangularNickel (+2) min 5.01E+04 10 1.995262 3162.2788883162.27766 3162.278mean 1.26E+05 794.3282 7943.282 25118.86 635.4626 635.4626 635.4626 25118.86432 25118.86max 2.51E+05 6309.573 10000 501187.25047.659 5047.659 5047.659 501187.2336 501187.2std. dev. 3.981072 63.09573 2.5118863.184857 3.184857 3.184857 2.511886432 2.511886distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularSelenium (+6) min 0.501187 106309.573 0.40095 0.40095 0.40095 6309.573445 6309.573mean 0 19.95262 3981.072 25118.86 15.9621 15.9621 15.9621 25118.86432 25118.86max 251.1886 10000 63095.73 200.9509 200.9509 200.9509 63095.73445 63095.73std. dev. 2.511886 15.84893 2.5118862.009509 2.009509 2.009509 2.511886432 2.511886distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangular(continued)

## 17-15 Appendix 17A Chemical Properties Values in the Representative National Data SetChemical StatisticEnvironmental Media Kd Values (L/kg) Waste Kd Values (L/kg)Organiccarbon Soil SedimentSurfaceWater LAU Waste Pile LandfillSurfaceImpoundmentAeratedTankTable 17A-2b. (continued)Silver min 10 125.8925 25118.8688825118.86432 25118.86mean 0 398.1072 3981.072 158489.3 318.4857 318.4857 318.4857 158489.3192 158489.3max 31622.78 630957.3 1995262 25298.22 25298.22 25298.22 1995262.315 1995262std. dev. 6.309573 12.58925 3.9810725.047659 5.047659 5.047659 3.981071706 3.981072distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularThallium min 0.063096 0.316228 1000 0.050477 0.050477 0.050477 1000 1000mean 0 3.162278 19.95262 12589.25 2.529822 2.529822 2.529822 12589.25412 12589.25max 31.62278 3162.278 31622.78 25.29822 25.29822 25.29822 31622.7766 31622.78std. dev. 7.943282 12.58925 10 6.354626 6.354626 6.354626 10 10distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularVanadium min 3.162278 2.511886 316.2278 2.529822 2.529822 2.529822 316.227766 316.2278mean 0 50.11872 125.8925 5011.872 40.09498 40.09498 40.09498 5011.872336 5011.872max 316.2278 1584.893 31622.78 252.9822 252.9822 252.9822 31622.7766 31622.78std. dev. 31.62278 7.943282 3.98107225.29822 25.29822 25.29822 3.981071706 3.981072distrib. constant triangular triangular triangulartriangular triangular triangular triangular triangularZinc min 3.98E+04 0.1 31.62278 3162.278 0.08 0.08 0.08 3162.27766 3162.278mean 7.94E+04 501.1872 12589.25 100000 400.9498 400.9498 400.9498 100000 100000max 2.51E+06 100000 1584893 7943282 80000 80000 80000 7943282.347 7943282std. dev. 10 39.81072 3.162278 8 8 8 3.16227766 3.162278distrib. constant triangular triangular triangulartriangular 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 type Reaction product min central max.
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 Product minimum mean maximum std. dev. 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 Product minimum mean maximum std. dev.



## 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 Product minimum mean maximum 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 (C FC-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 Appendix 17A Chemical Properties Values in the Representative National Data SetTable 17A-6b. Anaerobic Biodegradation Rates: Methanogenic Conditions (MethBio.csv)[empirical distributions, by pH and temperature regime]ChemicalAnaerobic biodegradation rate (k_bio, 1/d)min. mean max. std. dev. p5 p6 p7 p8 p9 p10 p11 p12 p13 p14T<15, pH<6Benzene 0 0Toluene 0.043 0Tetrachloroethylene 01,1,1-Trichloroethane 0.011Trichloroethylene 0Nitrobenzene 0.0037Pentachlorophenol 1.41E-03 1.98E-03T<15, 6<=pH<=8Benzene 0 0 0 0 0 0 0.000108 0.0015 0.002 0.00714 0.017 0.031 0.052 0.071Toluene 0 0 0 0.042 0.042 0.043 0.0532 0.093 0.1 0.186Tetrachloroethylene 0 0 0.000735 0.0109 0.0711,1,1-Trichloroethane 0 0.0013 0.0037 0.0375 0.041Trichloroethylene 0 0 0 0.00062 0.0023 0.0034NitrobenzenePentachlorophenol 1.97E-03 4.94E-03 0 5.09E-03 0Phenol 0 0.13 0.57 0.1Pyridine0.01Dichloromethane 0.0064Vinyl Chloride 0.00093 0.00297(continued)

## 17-21 Appendix 17A Chemical Properties Values in the Representative National Data SetChemicalAnaerobic biodegradation rate (k_bio, 1/d)min. mean max. std. dev. p5 p6 p7 p8 p9 p10 p11 p12 p13 p14Table 17A-6b. (continued)T<15, pH>8Pentachlorophenol 5.75E-03Vinyl chloride 0T>=15, pH<6Trichloroethylene 0T>=15, 6<=pH<=8Benzene 0 0 0 0 0 0.005 0.0074Toluene 0 0 0 0.003 0.0098 0.0115 0.018 0.028 0.032 0.034Tetrachloroethylene 0.0084 0.0031,1,1-Trichloroethane 0.0092Trichloroethylene 0.039 0.016 0.013

## 17-22 Appendix 17A Chemical Properties Values in the Representative National Data SetTable 17A-7. Anaerobic Biodegradation Rates - Sulfate Reducing Conditions (SO4Bio.csv)ChemicalDistributiontypeAnaerobic biodegradation rates (k_bio, 1/d)p5 p6 p7 p8minimum mean maximum std. dev.All pH and Temperature conditionsAcenaphthalene Constant 0.0043 0.0043 0.00431,1'-Biphenyl Uniform 0 0.00016 0.019 0.00944Carbon Tetrachloride Uniform 0 0.16343 1.73 0.572m-Cresol Uniform 0.0029 0.029 0.033 0.0138o-Cresol Uniform 0 0.005 0.034 0.0172p-Cresol Uniform 0.035 0.037 0.048 0.007Cumene Constant 0 0 0Dichlorodifluoromethane (CFC-12) Constant 0 0 01,2-Dichloroethane Constant 0.0076 0.0076 0.00762,4-Dichlorophenol Uniform 0 0.016 0.12 0.0501Dioxane Constant 0 0 0Ethylbenzene Uniform 0 0.0031 0.46 0.0762Fluorene Uniform 0 0.00015 0.00145 0.00069Methanol Uniform 0 0.036 0.34 0.06971-Methylnaphthalene Uniform 0 0 0.057 0.0214Naphthalene Uniform 0 0 0.03 0.00791Styrene Constant 0 0 01,1,2-Trichloro-1,2,2-trifluoroethane(CFC-113)Constant 0 0 0(continued)

## 17-23 Appendix 17A Chemical Properties Values in the Representative National Data SetChemicalDistributiontypeAnaerobic biodegradation rates (k_bio, 1/d)p5 p6 p7 p8minimum mean maximum std. dev.Table 17A-7. (continued)Trichloroflouromethane (CFC-11) Constant 0.0016 0.0016 0.00161,3,5-Trimethylbenzene Uniform 0 0 0.0039 0.00174m-Xylene Uniform 0 0.006 0.32 0.0675o-Xylene Uniform 0 0.004 0.21 0.0468p-Xylene Uniform 0 0.0052 0.17 0.0367T<15, pH<6Benzene Demp 0Phenol Demp 0.2Toluene Demp 0T<15 6<=pH<=8Benzene Demp 0 0 0.00134 0.0029 0.0041 0.0063 0.0065 0.047NitroBenzene Demp 0.00263Phenol Demp 0 0.0135Tetrachloroethylene Demp 0 0.00405Toluene Demp 0.0045 0.0024 0.01 0.016 0.019 0.066 0.083 0.0871,1,1-Trichloroethane Demp 0 0 0.01Trichloroethylene Demp 0.00086 0.00074 0.0013 0.00231 0.0033 0.0036 0.01 0.014Vinyl Chloride Demp 0.0008(continued)

## 17-24 Appendix 17A Chemical Properties Values in the Representative National Data SetChemicalDistributiontypeAnaerobic biodegradation rates (k_bio, 1/d)p5 p6 p7 p8minimum mean maximum std. dev.Table 17A-7. (continued)T>=15, pH<6Benzene Demp 0Chloroform Demp 0.01562Pentachlorophenol Demp 0Tetrachloroethylene Demp 0.00073Toluene Demp 0.0086Trichloroethylene Demp 0 0.0011T>=15, 6<=pH<=8Benzene Demp 0 0.003 0.0041 0.0237 0.0308Chloroform Demp 0.03 0.142Pyridine Demp 0.014Tetrachloroethylene Demp 0.0065 0.054Toluene Demp 0.011 0.018 0.027 0.0446 0.045 0.091 0.111,1,1-Trichloroethane Demp 0.003 0.0092 0.0099Trichloroethylene Demp 0.000690.0015 0.00153 0.0029 0.003 0.009 0.01Vinyl Chloride Demp 0.0069 0.0082Demp = empirical distribution

## 17-25 Appendix 17A Chemical Properties Values in the Representative National Data SetTable 17A-8. Catalyzed Hydrolysis Rates (CAT.csv)Chemical Hydrolysis rateReaction Products1 23Acid Hydrolysis Rates (k_HA, L/mole-day)Acrylonitrile 1.368925394 AcrylamideNeutral Hydrolysis Rates (k_HN, 1/day)Chloroform 0.000000274 Carbon monoxide Hydrochloric acidEthylene dibromide 0.001724846 Hydrobromic acid Vinyl bromide 2-BromoethanolMethoxychlor 0.001889117 2,2-Bis(p-methoxyphenyl)-1,1-dichloroethyleneAnisoin Hydrochloric acidMethylene chloride 0.00000274 Formaldehyde Hydrochloric acidThiram 0.119917864 --1,1,1-Trichloroethane 0.001752225 1,1-Dichloroethylene Acetic acid Hydrochloric acidBase Hydrolysis Rates (k_HB, L/mole-day)Acetonitrile 0.123203285 AcetamideAcrylonitrile 14.23682409 AcrylamideBis-(2-ethylhexyl) phthalate 3.832991102 2-Ethylhexanol 2-Ethylhexyl hydrogen phthalateCarbon disulfide 86.24229979 Carbonyl sulfideChloroform 7.501711157 Carbon monoxide Hydrochloric acidMethoxychlor 32.85420945 2,2-Bis(p-methoxyphenyl)-1,1-dichloroethyleneAnisoin Hydrochloric acidMethyl methacrylate 5201.916496 Methacrylic acid MethanolMethylene chloride 0.00164271 Formaldehyde Hydrochloric acidThiram 99657.76865 --1,1,1-Trichloroethane 6570.841889 1,1-Dichloroethylene Acetic acid Hydrochloric acid