United States RPA $00/6-84-003
Environmental Protection
Agency
Research and
Development
PATA ACQUISITION FOR ENVIRONMENTAL
TRANSPORT AND FATE SCREENING
Prepared for
OFFICE OF SOLID WASTE
Office of Health and
Environmental Assessment
Washington DC 20460
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February 1984
DATA ACQUISITION FOR ENVIRONMENTAL TRANSPORT AND FATE SCREENIKG
By
H. M. Jaber, W. R. Mabey, A. T. Liu,
T. W. Chou, H. L. Johnson, T. Mill,
R. T. Podoll, and J. S. Winterle
SRI International
333 Ravenswood Avenue
Menlo Park, CA 94025
EPA Contract No. 68-03-2981
Work Assignment Nos. 4 and 13
Project Officer
Lee A. Mulkey
Environmental &se&rcb Laboratory
U.S. Environmental Protection Agency
Athens, GA 30613
Technical Project Monitor
Gregory Kew
Exposure Assessment Group
Office of Health and Environmental Assessment
Office of Research and Development
U.S. Enyirojwantal ?itp«;»c.tto,n Ag*ncy
" ""
OFFICE OF IEAt»TH
OFFK!]IV0!?: 8ESARCH .
U.S. ENVII^QKMENTAL
DC ,,20460
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DISCLAIMER
This report has been reviewed la accordance with U.S.
Environmental Protection Agency policy and approved for
publication. Mention of trade names or commercial products
does- not constitute endorsement or recommendation for use.
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FOREWORD
The Exposure Assessment Group of EPA's Office of Research and
Development has three main functions: 1) to conduct exposure
assessments; 2) to review assessments and related documents; and 3) to
develop guidelines for Agency exposure assessments. The activities
under each of these functions are supported by and respond to the needs
of the various EPA program offices. In relation to the first function,
the Exposure Assessment Group sponsors projects for the purpose of
gathering data used in exposure assessments. This study is one of those
projects and was done for the Office of Solid Waste (OSW).
The Resource Conservation and Recovery Act of 1976 (RCRA)
authorizes a regulatory program to identify those wastes which pose a
substantial hazard to human health or the environment and to establish
management standards sufficient to prevent such harm. A portion of this
program focuses on individual chemicals and requires determining their
toxicity, capacity to be transported to susceptible populations, and
potential fate in the envlronemnt. The data compiled in this report are
intended to assist OSW in predicting the probable fate and transport
properties of compounds selected by OSW after study of various
industrial waste streams.
James W. Falco, Director
Exposure Assessment Group
ii
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ABSTRACT
Physical properties, equilibrium, and kinetic constants for
evaluating the transformation and transport in aquatic systems for
organic chemicals of interest to the Environmental Protection Agency
: i
have been obtained from the literature and calculated from theoretical
or empirical relations. Values for selected physical properties such as
melting point, boiling point, vapor pressure, water solubility, and
octanol/water partitioning, and for rate constants such as hydrolysis,
microbial degradation, photolysis, and oxidation are listed for each
chemical along with the source of the data. Values are reported in
units suitable for use in a current aquatic fate model. A discussion of
the empirical relationships between water solubility, octanol/water
partition coefficients, and partition coefficients for sediment and
biota is presented.
This report was submitted in partial fulfillment of Contract No.
68-03-2981 by SRI International under the sponsorship of the U.S.
Environmental Protection Agency. This report covers a period from
22 June 1981 to 30 September 1983 and work reported herein was completed
as of 30 September 1983.
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CONTENTS
FOREWORD
ABSTRACT Hi
1 . Introduction ................................................. 1
Purpose [[[ 1
Background ................................................. 3
References ................................................. 8
2. Definition of Processes and Sources of Data .................. 9
Basis for derivation of data ............................... 9
Chemical name, Chemical Abstracts Service registry
number, and molecular weight ............................. 10
Water solubility ........................................... 11
Melting and boiling point .................................. 11
Vapor pressure ........ . .................................... 12
Molecular weight to oxygen ratio ........................... 13
Octanol/water partition coefficient ........................ 13
Hydrolysis rate constants .......... • ....................... 13
Microbial degradation rate constant ........................ 15
Photolysis rate constant .......... . ...... .................. 16
Oxidation rate constant .................................... 17
Overall degradation rate constant .......................... 20
References ................................................. 21
3 . Data Sheets for Chemicals of Interest ........................ 23
List of data sheets ........................................ 24
List of source codes ................ . ...................... 31
Data sheets ................................................ 32
References ................................................ 267
4. Calculation of Partition Coefficients of Organic
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SECTION 1
INTRODUCTION
PURPOSE
Decisions on possible regulatory action or cost-effective remedial
measures for toxic chemicals require an understanding of environmental
and human risks associated with the manufacture, use, and disposal of
chemicals. Part of the risk assessment requires the best scientific
information about what the concentration of a chemical is in the
environment. In the absence of reliable and extensive monitoring data,
the concentration of a chemical can be estimated using one of several
fate models and data for the individual processes that may be dominant
for that chemical. These data may be measured in the laboratory,
obtained from literature sources, or estimated using appropriate
structure-activity relationships (SARs) or correlation methods. These
data used with environmental parameters in a mathematical model
constitute the process modeling approach (Baughman and Burns, 1980;
Baughman and Lassiter, 1978; Smith et al., 1977; Mill, 1978).
The compounds found in this report were of concern to the Office of
Solid Waste as potential by-products of chlorinated hydrocarbons
manufacture, processing, or use. At the time this list was assembled
many had not been detected in wastewaters or wastes from these
operations but were thought to have substantial health impacts. Some
compound names, were listed to cover remaining chlorinated structural
isomers of fairly simple carbon skeleton due to lack of information
about reaction mechanisms leading to trace contaminants but recognizing
that small alterations in chemical structure can result in substantial
differences in toxicity.
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Because of the large number of chemicals on the list and the amount
of effort that would be required for an extensive data measurement
program, SRI International was requested by EPA's Office of Health and
Environmental Assessment to conduct a literature search and/or to use
estimation techniques to provide process data for preliminary
assessments. These data are to be used in a screening assessment to
decide what chemicals clearly would not persist in aquatic environments
because of exceptional reactivity and what environments may be of
particular concern because of dominant volatilization or sorption
processes. This information will also be used to decide what data gaps
exist and what particular process data need to be obtained for
subsequent and more detailed assessments.
The data are made available in this report with the expectation
that .they may be of interest in other assessment efforts. Use of the
data in the context of other assessments requires that each user
understand the sources and limitations of the data. Each user must
decide what additional data are required for the particular
assessment. Any user of these data must particularly recognize that
some values were estimated by SRI staff with expertise in the process of
interest, and that considerable subjective judgment was applied for some
of the estimates. Such judgments based on even crude analogies are
indeed valuable and acceptable in screening level evaluations. In cases
where even expert judgment cannot be used to provide a value, no value
was entered. Users of these data are encouraged to conduct more
intensive literature searches or to consult other knowledgeable
scientists to augment or supplant data in this report.
In this report, "process data" are defined as data relating to rate
constants, equilibrium constants, or physical properties that describe
the intrinsic processes the chemicals may undergo independent of
environmental influences. "Environmental parameter" in this report
refers to properties or data that describe (or are a function of) the
environment.
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BACKGROUND
The processes that can be important for transforming or transport-
ing a chemical in an aquatic environment are shown in Figure 1.1. The
following discussion summarizes the mathematical basis for the process
modeling approach applied to aquatic systems: (1) the evaluation of
rates of loss of chemical due to transformations and volatilization
processes, (2) the influence of sorption processes on the rates of loss
of chemical, and (3) the prediction of concentration and half-life of
chemical in the aquatic environment, including terms for input of
chemical, dilution, and flow out of the environment. This discussion
assumes that sorption to particulates in the environment is not
kinetically controlled (i.e., sorption equilibrium is attained
instantaneously).
Inflow of
Chemical
Outflow of
Chemical
Volatilization
Organic Chemical
in Aquatic
Environment
Sorption/Desorption
to Particulates,
Chemical Transformations
Photochemistry
Hydrolysis
Oxidation
Biotransformations
Hydrolysis
Oxidation
Reduction, etc.
II
Sedimentation
FIGURE 1.1 TRANSPORT AND TRANSFORMATION PROCESSES IN
AQUATIC ENVIRONMENTS
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EVALUATION OF CHEMICAL LOSS RATES
The rate of loss of a chemical due to the above transformation
processes and volatilization, Rj., is given by the sum of the rates of
the individual processes, R^, according to the equation
^ = £Ri = Zk^lEJtC] (l.l)
where k^' is the rate constant for the i-th process, [E^] is an
environmental parameter that is kinetically important for the i-th
process, and [C] is the concentration of the chemical. The calculations
of R^ for individual processes from environmental parameter and process
data are discussed in subsequent sections. The important environmental
parameters for each process have been reviewed, and the use of the
parameters in the calculations of environmental transformation rates has
been discussed in detail by Baughman and Burns (1980), Mill (1978), and
Smith et al. (1977).
The above expression for R^ assumes that the loss of chemical is
first order in the chemical concentration, as certainly must be the case
at the highly dilute concentrations expected in the environment.
Equation (1.1) also requires that the rate of loss of chemical due to
any one process R^ is first order in the environmental parameter term
E^; R^ is then considered as following overall second-order kinetic
behavior. If it is assumed that the low concentration of chemical in
the environment has no significant effect on the environment (for
example, does not change pH, biomass, dissolved oxygen, etc.) and that
the environmental parameter, E^ is constant over a specific region and
time period, the term k^1 [Ei] can be expressed as a simple pseudo-
first-order rate constant, k^, and then
RT = [Sk^IC] = kT[C] (1.2)
or
kT - ^ (1.3)
where k^ is the overall pseudo-first-order rate constant for loss of
chemical due to transformation and volatilization. The half-life for
loss of chemical due to these processes is then given by
t1/2 = An2/kT (i.A)
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INFLUENCE OF SORPTION
In addition to losses of chemicals due to these transformation and
volatilization processes, sorption to particulates can also reduce the
concentrations of chemicals in aquatic systems. These particulates may
be either suspended sediments or biotic in origin and the particulates
may eventually be deposited into benthic sediments. The suspended or
benthic sediment may later serve as a source of chemical from sorption-
desorption equilibrium as the chemical in solution volatilizes or
undergoes transformation in the water column. If biotransformation does
not occur in biota (such as bacteria, algae, and fish), the chemical may
be released back into solution when the organism dies and decomposes.
The understanding of chemical transformation when the chemical is sorbed
onto particulates is inadequate to predict or measure the rates of such
reactions for use in modeling. Therefore, the following discussion
assumes that no transformations occur on particulates and that sorption
is completely reversible and rapid in comparison with transformations
that occur in solution.
The partitioning of a chemical between particulates (sediment or
biota) and water at the low concentrations of chemicals usually found in
the environment can be expressed as a partition coefficient K :
k = C /C - (1.5)
p s w \±'JJ
where C_ and CM are the equilibrium concentrations of chemical on
s w
sediment and in water, respectively (Baughman and Lassiter, 1978; Smith
and Bomberger, 1982).
By convention, K_ is unitless when CQ is in units that are
P &
equivalent to Cw (i.e., Cg is in g chemical/g particulate and Cw is in g
chemical/g water). In this discussion, [Cw] will be defined in these
weight units and [C] will be defined in molecular units (moles L~^);
because 1 g water is approximately 1 mL, it follows that [C] = 10^[CW][MW]"1
where MW is the molecular weight of chemical. Note that [C] and [Cw]
can be used interchangeably in expressions such as equation (1.2)
because first-order rate constants are concentration independent, but
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the rate of loss term, R, is of course defined in units corresponding to
[Cw] or [C].
For a chemical in aqueous solution containing particulates, the
chemical is equilibrated between the water and particulate P. according
to the relation
C + P . ': C-P (1.6)
and the partition coefficient can be rewritten as
K - [c"p] n ^
P [CW][P] (1'7)
where [C-P] is the mass of sorbed chemical per unit solution volume and
[P] is the mass of sorbing particulate per unit solution volume. The
mass balance of chemical in the solution-sediment system is given by
[CT] = [C-P] + [Cw] (1.8)
where [Cp] is the total mass of chemical in a unit solution volume of
water containing [P] grams of particulate. Combining equations (1.7)
and (1.8) then gives the fraction of the total chemical dissolved in
solution:
[Cw]
Baughman and Lassiter (1978) have pointed out that, given the relation-
ship shown in equation (1.9), the fraction of chemical in solution may
be quite high in spite of a large K_ value because the sediment or biota
loading, [P] , is often low in aquatic systems (i.e., K [P] < 1).
The concentration of chemical in solution [Cw] in the presence of a
particulate-water system is then given by
[C]
w [P]K + 1
Substituting equation (1.10) into equation (1.2) for the rate of loss of
chemical then gives
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RT [P]Kp
This relationship shows that unless transformation on particulate is as
fast as or faster than that in solution, the net effect of sorption will
be to reduce the overall rate of loss of chemical from the aquatic
system. From equation (1.11), it also follows that the half-life of the
chemical is given by
([P]K + I)ln2
tl/2= Ej (!-«>
The process modeling approach is then a valuable tool in risk
assessments. Although values of t^/2 or GW can ^e manually calculated,
the calculations are more easily done using computer programs. One such
computer model is EXAMS, which allows the user to choose environmental
parameters and is able to accommodate chemicals when several processes
compete to be the important fate pathway. Computer models also allow
for sophisticated and environmentally realistic dynamic models to be
used rather than assuming steady-state conditions.
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REFERENCES
Baughman, G. L., and L. A. Burns. 1980. Transport and Transformation of
Chemicals: A Perspective. In: The Handbook of Environmental Chem-
istry, Vol. 2, Part A. 0. Hutzinger, Ed. Springer-Verlag, New York.
Baughman, G. L., and R. R. Lassiter. 1978. Prediction of Environmental
Pollutant Concentration. In: Estimating the Hazard of Chemical
Substances to Aquatic Life. ASTM STP 657. J. Cairns, Jr., K. L.
Dickson, and A. W. Maki, Eds. American Society for Testing and
Materials, Philadelphia, PA.
Mill, T. 1978. Data Needed to Predict Environmental.Fate of Organic
Compounds. Symposium on Environmental Fate held at American
Chemical Society Meeting, Miami, FL, September, 1978.
Smith, J. H., and D. C. Bomberger. 1982. Volatilization from Water.
In: Laboratory Protocols for Evaluating The Fate of Organic Chemicals
in Air and Water. EPA-600/3-82-022. U.S. EPA, Washington, DC.
Smith, J. H., W. R. Mabey, N. Bohonos, B. R. Holt, S. S. Lee, T.-W. Chou,
D. C. Bomberger, and T. Mill. 1977. Environmental Pathways of
Selected Chemicals in Freshwater Systems. Part I. Background and
Experimental Procedures. EPA-600/7-77-113. U.S. EPA, Washington, DC.
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SECTION 2
DEFINITIONS OF PROCESSES AND SOURCES OF DATA
BASIS FOR DERIVATION OF DATA
The data on chemicals given in this report were obtained from the
literature and from calculations based on theory, SARs, or empirical
calculations. In general, the physical properties of a chemical are
functions of the molecular structure as an entity; that is, the
elemental composition, spatial relationships and size, molecular weight,
and functional groups of the molecule all may contribute to the property
of the chemical. In contrast, the chemical or biological reactivity of
a molecule is usually caused by selected functional groups in the
molecular structure, and the functional group may undergo transformation
with sometimes only minor changes in the total structure of the
molecule.
The individual processes that chemicals may -undergo can then be
classified and evaluated according to specific physical properties or
the reactive functional groups that these chemicals may have in
common. The basis for the empirical correlations between KQW and Sw is
discussed in Section 4. These constants describe equilibrium processes
for the chemical between water and a second (organic) phase. Similarly,
the volatilization of a chemical can be evaluated in terms of Henry's
constants, which are functions of vapor pressure and water solubility.
The reactivity of a chemical can be classified according to select
functional groups in the molecular structure. For evaluations of
hydrolysis reactions, chemicals are classified as carboxylic acid esters
(-C02R), carboxylic acid amides (-CONH2), alkyl halides (R-X), and
phosphoric acid esters ((RO^PO), to name only a few. Data for
hydrolysis of a chemical can often be estimated by analogy to another
chemical with a similar functional group or calculated by more formal
procedures using linear free-energy relationships such as the Taft
9
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equation, the Hararoett equation, or other such correlations (Mill, 1979;
Wolfe et al., 1978 and 1980).
Chemical oxidation rate constants can be calculated by evaluating
the reaction of an oxidant at a particular type of carbon-hydrogen bond
(i.e., hydrogen abstraction process) or at an olefinic bond. No SAR or
correlation method is available for predicting a direct photolysis rate
constant except by analogy to other chemicals, which is often unreliable
because of the complex chemistry of photoexcited states.
For this report, data obtained from calculations involving theory,
SARs, or empirical correlations have been clearly identified so that the
user can recognize the source of such data and can recalculate data
using current or improved procedures.
The following briefly describes the environmental processes and the
process data important in aquatic fate assessments. The process data
are discussed in the order that they appear on the data sheets. The
sources of the process data are also discussed.
CHEMICAL NAME, CHEMICAL ABSTRACTS SERVICE REGISTRY NUMBER, AND MOLECULAR
WEIGHT
The names of the chemicals used on the data sheets are those as
given on the original EPA list. The Chemical Abstracts Service (CAS)
number has been obtained mainly from the original EPA list. Handbooks,
catalogs, or the CAS were used when necessary. CAS numbers have also
been given for geometric isomers (E, Z, cis, and trans configurations)
and optical isomers (R and S configurations) when available. A
discussion of stereoisomers can be found in most organic chemistry
textbooks including Morrison and Boyd, 1973. Some chemicals had not
previously been cited in the literature and did not have CAS numbers.
These substances were submitted to Chemical Abstracts Service' for
assignment of numbers and are labelled NR (new jregistry). The molecular
weight (MW) has been calculated from the molecular formula. Although
the MW is not used for environmental assessments, it is required for
conversion of units from ppm to molar units (M). The MW has also been
used to calculate the molecular weight/oxygen ratio.
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WATER SOLUBILITY
Water solubility (Sw) data are required for calculating Henry's
constant and for calculating other partition coefficients using the
correlation equations discussed in Section 4. Values of Sw (ppm or
mg L~^) were calculated from KQW using a correlation equation developed
by Yalkowsky and Valvani (1980).
For organic pollutants that are liquid in their pure state at 25°C
log Sw = -1.08 log Kow + 3.70 + log MW (2.1)
where MW is the molecular weight of the pollutant (g mole ). For
organic pollutants that are solid in their pure state at 25°C
ASF
log Sw = -1.08 log Kow + 3.70 + log MW - (^£Q)(*P ~ 25) (2.2)
where mp is the melting point of the pollutant (°C) and :A.S is the
entropy of fusion of the pollutar
known, it may be approximated by
entropy of fusion of the pollutant (cal mol~Meg ). If ASp is not
ASp ~ 13.6 + 2.5 (n - 5) (2.3)
where n is the number of flexible atoms (i.e., atoms not involved in
double bonds, triple bonds, or part of a ring structure) in the
pollutant molecule, other than hydrogen. If n is less than 5, n - 5 is
set equal to zero.
For solids that had no literature melting points available, Sw was
calculated using the equation for liquids. This results in a maximum Sw
and should be used only for a screening risk assessment.
MELTING AND BOILING POINT
These data are not used directly in aquatic fate assessments, but
they show in which phase (gas, liquid, solid) the pure chemical is found
under environmental conditions. Boiling point data are cited for 760
11
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torr (1 atmosphere) unless otherwise noted. The melting point should be
used in the calculation of water solubility from octanol/water partition
coefficient (KQW) data for compounds that are solids above 25°C.
VAPOR PRESSURE
The vapor pressure Py (torr) of an organic chemical is, in itself,
a qualitative or relative measure of the volatility of the chemical in
its pure state and can be used to calculate the Henry's constant used in
volatilization rate constant calculations. Unless otherwise specified,
the Pv values listed are at 25°C.
Vapor pressure data not found in the literature were calculated.
Several correlation equations have been proposed to estimate vapor
pressure from boiling and melting points. Mackay et al. have presented
a correlation based on the Rankine equation:
In P = A - B/T + C In T (2.4)
called the Kistiakowsky Linear AH (KLH). The KLH is specifically
applicable to hydrocarbons and halogenated hydrocarbons that boil above
100°C and is expressed as
In P = -(4.4 + In T0 ) [1.803(T.,/T - 1) - 0.803 In^/T)] - 6.8(TM/T - 1)
B B B M (2>5)
where P is the vapor pressure (atm) at temperature T (K), and Tg and TM
are the boiling and melting point temperatures (K), respectively. The
melting point term is ignored for liquids at the environmental
temperature.
Lyman et al. (1982) recommend a method for estimating vapor
pressures of all types of organic materials. The method uses a
modification of the Watson correlation to express the temperature
dependence of AR^ such that
AHv " AHvb [3 '
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where AH is the heat of vaporization, AH , is the heat of vaporization
at the normal boiling point, and m is a constant that depends upon the
physical state. Substitution in the Clausius-Clapeyron equation and
integration results in an expression with adjustable parameters that
depend on the molecular structure and the physical state at the
temperature of interest. With further modification, the Lyman method
can also be used to estimate vapor pressures from boiling points at
reduced pressure.
For 26 chemicals of varied structural classes, the Lyman method has
a maximum error of 7.1% over the pressure range 10 through 760 torr, 50%
between 10~3 through 10 torr, and 200% below 10~3 torr. For 72 selected
hydrocarbons and halogenated hydrocarbons Mackay has found that the KLH
equation results in estimated vapor pressures with an average error
independent of the vapor pressure range of 25% and with errors of over
100% for 10% of the compounds.
MOLECULAR WEIGHT TO OXYGEN RATIO
The molecular weight to oxygen ratio is used to estimate the
volatilization rate constant for a chemical (Mabey et al. 1983). The
ratio was calculated from the molecular weights of the chemical and
molecular oxygen (the latter is 32 g/mole).
OCTANOL/WATER PARTITION COEFFICIENT
The octanol/water partition coefficient KQW has been used in
medical and environmental science as a measure of the hydrophobicity/
hydrophilicity of chemicals (Hansch and Leo, 1979; Kenaga and Goring,
1978). The KQW values in this report were used to calculate Sw; KQW
values also are useful for estimating sediment and biota partitioning
coefficients (see Section 4). The calculation of KQW from structural
features of the molecule is also discussed in Section 4.
HYDROLYSIS RATE CONSTANTS
Hydrolysis refers to reaction of a chemical with water, usually
resulting in the introduction of a hydroxyl function into a molecule and
loss of a leaving group -X:
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R-X + II20 - - ROH + HX (2.7)
The hydrolyses of some classes of compounds are catalyzed by acid or
base, and therefore the hydrolysis rates of these chemicals in the
environment can be pH dependent. The subject of hydrolysis in aquatic
systems has been reviewed in detail by Mill et al. (1982), and an
extensive compilation of hydrolysis data was published in a review by
Mabey and Mill (1978).
The rate of hydrolysis of a compound at a specific pH value is
given by the equation
RH " khJCJ " (kAtH+l + kN + kB[OH~])[C] (2.8)
where k^ is the first-order rate constant for hydrolysis at the pH, kA
and kg are second-order rate constants for acid- and base-promoted
hydrolyses respectively, and kN is the first-order rate constant for the
pH-independent, neutral hydrolysis process. Using the autoprotolysis
equilibrium expression
[H+][OH~] = ^ (2.9)
equation (2.8) can be rewritten as
k K
kh = kA£H ] + *K +^T (2-10)
[H ]
Equation (2.10) shows that k^ will depend on the pH of the aquatic
system and on the relative values of kA, kg, and kN. At present, no
reliable information shows that hydrolysis rates in aquatic environments
will be catalyzed by species other than [H+] or [OH~] .
The hydrolysis rate constants k^, kg, and kN used to calculate k^
as a function of pH are described below along with the source codes for
calculating or estimating the values of the rate constants.
ACID-PROMOTED HYDROLYSIS RATE CONSTANT
The acid-promoted hydrolysis rate constant k^ (M~^h~^) is for the
acid-promoted hydrolysis of a chemical. In regions where only k^
contributes to hydrolysis (i.e., kA[H+] » kN « kB[OH~]), kh will
decrease by a factor of 10 for each 1-unit increase in pH.
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BASE-PROMOTED HYDROLYSIS RATS CONSTANT.
The base-promoted hydrolysis rate constant kg (M h~ ) is for the
base-promoted (OH~) hydrolysis of a chemical. In regions where only kg
contributes to hydrolysis, k^ will increase by a factor of 10 for each
1-unit increase in pH.
NEUTRAL-HYDROLYSIS RATE CONSTANT.
The neutral-hydrolysis rate constant kN (h"1) is for the pH-
independent hydrolysis of a chemical. Data or sources pertaining to the
hydrolysis of the organic chemicals have been entered in the data sheets
in several ways. When a chemical structure had no jiydrolyzable
functional groups, NHFG was entered. When chemical hydrolysis occurs
only at extreme pH values or temperatures or with catalysts not
available in aquatic environments, HNES was entered (hydrolysis jipt
Environmentally _signif icant). Other data for hydrolysis are referenced
or are based on analogy to similar chemicals.
MICROBIAL DEGRADATION RATE CONSTANT
Biotransformations are undoubtedly important processes for
degradation of chemicals in aquatic environments, resulting in
hydrolysis, oxidation, and reduction of the chemical structure to
ultimately produce carbon dioxide and water. The complex factors
influencing the biotransformation of a chemical include pH, temperature,
dissolved oxygen, available nutrients, other organic chemicals
(synthetic or naturally occurring) that may serve as cometabolites or
alternative energy sources, and the populations and types of organisms
capable of transforming the chemical. For most assessments, the initial
biotransformation step is of prime importance (i.e., removal of the
specific chemical from the environment). However, the biotransformation
process is still too complex to be used to reliably predict a
biotransformation rate constant using theoretical approaches such as
those available for chemical and physical processes.
Maki et al. (1980) recently reviewed some of the aspects of the
measurement of biotransformation rates and the use of such data. The
15
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rates of bio trans format ion are complex functions of chemical concen-
tration and microbial biomass. However, at the typical concentrations
of a chemical in the environment (< 1 ppm), the rates may be expected to
follow second-order kinetics because they are first order in chemical
kinetics and first order in biomass kinetics. Furthermore, the
microorganism growth due to consumption of the chemical may not be
significant; therefore, the rates of biotransformation are pseudo-first-
order as a function of the chemical concentration.
The biotransformation data given in this report were estimated for
the approach described by Baughman et al. (1980), in which the rate of
biotransformation of a chemical, Rg, is given by the expression
RB = ~ kb[BHC] (2.11)
where kv is a second-order rate constant for biotransformation of a
chemical by bacteria of population [B] in the solution phase of the
* —1 —1
water column. When k^ is given in mL cell h , the units of [B] are
in cell mL"1. Because data for k^ were not available for most chemicals
covered by this report, the rate constants were estimated solely for use
in aquatic fate modeling by EPA. These data were estimated using on
relative rates of biodegradation of the chemicals as reported in
literature, structural analogies, and judgment of SRI staff with
expertise in biotransformation studies. These data have been estimated
and appropriate caution should be exercised in the use of the data.
PHOTOLYSIS RATE CONSTANT
The direct photolysis rate constants kp (h ) for most of the
chemicals cannot be estimated because of insufficient spectral and
quantum yield data. For chemicals where no light absorption occurs
above the solar cutoff (300 nm), the rate constant can be considered as
zero, and therefore photolysis is riot ^nvironmentally ^relevant (NER).
In cases where the chemical is expected to photolyze in the
environment but no data are available, no value is entered. Similarly,
no value is entered if nothing is known about a chemical's photolytic
reactivity. No data for indirect photolysis of chemicals is provided in
16
-------
this report except that which results from oxidation processes (see next
section).
OXIDATION RATE CONSTANTS
Chemical oxidation of organic chemicals in aquatic environments may
be caused by several different oxidants, among which are singlet oxygen
(02), alkyl peroxyl radical (RX^O, alkoxy radical (R0»), or hydroxyl
radical (»OH). The source of these oxidants is primarily photochemical,
but because the oxidants react with chemicals in their ground state, and
oxidation therefore does not involve the photochemistry of the chemical
itself, oxidations are reasonably considered as discrete processes apart
from photochemistry. Each oxidant has a unique reactivity toward
organic moieties, and the relative and absolute concentrations of these
oxidants will vary with environmental parameters, such as concentration
and origin of humic-fulvic materials and sunlight intensity.
Literature information classifies reported data on oxidation of
organic chemicals by oxy radicals such as ROj* and 62. The laboratory
study conducted by Mill et al. (1982) using natural waters indicates
-9
that RO • radical concentrations of ~ 1 x 10 M may be present in the
surface waters of sunlit water bodies. Oxidation reactions initiated
by R02« include the following:
R02- + -C-H - - R02H + -C« (2.12)
R02« + C=C — — — R02~C-C« (2.13)
R02« + ArOH - - R02H + ArO» (2.14)
R02» + ArNH2 - - R02H + ArNH (2.15)
Of these reactions, the last two are quite rapid in aquatic environments
< several days), whereas the others are slower and usually will
not be important for most chemicals.
Zepp et al. (1978) have shown that ^2 can be formed at
— 1 7
* 1 x 10 M concentrations in sunlit natural waters. The most
17
-------
important reactions for ^C^ with organic chemicals are those involving
reaction with olefinic moieties (Ranby and Rabek, 1978).
°2 VC=C\ C"
I I I
C-C=C
OOH
(2.16)
~ C-C .. products
I I
0-0
Some rate constants for 02 and R0?» are listed in a review by Mill
(1980).
The rate of loss of organic chemicals RQ^ by oxidation is
ROX = kRO JR02'][C] + kl t1()2]tC] + koX[OX][C] <2
where kgy and [OX] are the rate constants and concentration values for
other unspecified oxidants. Only data for the second-order rate
constants k_ and k, have been estimated for this report. When two
R°2' ^2
rate constants are given on the data sheets, the second-order rate
constants should be multiplied by their respective oxidant concentra-
tions to determine which of the first-order rate constant values is
larger, and that rate constant should be used for an assessment.
Apart from a direct measurement of a rate constant at a specific
temperature (which is rare), most rate constants in this report were
obtained either from extrapolation of a rate constant for the organic
chemical measured at another temperature or from a correlation of
structure with reactivity as discussed below.
RATE CONSTANT FOR OXIDATION BY ALKYL PEROXYL RADICAL
Because many chemicals on the list of chemicals of concern have
several kinds of reactive centers for oxidation by RO-*, the overall
rate constant k-. (M h~^)was obtained by first calculating the
individual rate constants for each reactive site and then summing these
rate constants. For example, acrolein has two reactive sites: (1)
18
-------
addition to the double bond and (2) H-atom transfer from the carbonyl
kl
R02' + CH2=CHCHO -- R02C-C-CHO (2.18)
RCy + CH2=CHCHO - - - -CH2=CHCO + R02H (2.19)
= k + k (2.20)
When one oxidation process was found to be fast, the important oxidant
was listed and the other reactions were ignored. When there were more
than one -CH bond of a given kind, the rate constant was multiplied by
the number of similar -CH bonds to give the correct total rate constant
for oxidation of that CH-bond.
Two procedures were used to calculate individual kg^ values
for R0» reactions. In the first, when a structure was analogous to
another chemical structure with a measured rate constant at a similar
temperature, the measured rate constant was used directly (Hendry et
al. , 1974). (The -CHO bond in acrolein is an example.) The second
procedure, used most often, is based on SARS established by Howard and
coworkers for H-atom transfer (Korcek et al. , 1972) and addition to
double bonds (Howard, 1972), as shown below.
For the H-atom transfer reaction
log k_. = 18.96 - 0.2[D(R-H)] (2.21)
R02
where D(R-H) is the bond dissociation energy of the CH-bond.
For the R02 addition to double bonds
log kRQ = [16.54 - 0.2D(XCR2-H)]/0.75 (2.22)
where D(XCR2~H) is the bond dissociation energy of a species that gives
the radical formed by RC^ addition and where R0£ is assumed to have the
same effect as methyl (Me) on D(C-H). Thus for oxidation of vinyl
chloride
\ /Cl
- * R0
R°2* +/C=C\ - * R02C~C> (2.23)
19
-------
che closest analog would be MeCH-^HCl, and the value of D(MeCH9CHCl-H)
would be used in equation (2.22). Bond dissociation energies were taken
from Furuyama et al. (1969).
RATE CONSTANT FOR OXIDATION BY SINGLET OXYGEN
Only a few of the chemicals tabulated in this report are reactive
toward 025 these include some polycyclic aromatic and a few olefinic
double bond or diene systems. All reactive chemicals were assigned rate
constants by analogy with similar structures that have shown rate
constants for reaction with singlet oxygen. For cyclic olefins, the
values of Matsuura et al. (1973) were used. For alicyclic olefins and
other structures, the rate data summarized by Gollnick (1978) were used.
OVERALL DEGRADATION RATE CONSTANT
A rate constant for an overall, nonspecific loss of chemical was
initially included in our evaluation scope in anticipation of field or
microcosm studies where a specific loss process could not be
identified. Data from such studies are frequently found for chemicals
used as pesticides. We found, however, no microocosm studies for the
chemicals on our list; therefore no value has been entered for this
constant for any chemical.
20
-------
REFERENCES
Baughman, G. L., D. L. Paris, and W. C. Steen. 1980. Quantitative
Expression of Biotransfonnation Rate. In: Biotransformation and
Fate of Chemicals in Aquatic Environments. A. W. Maki, K. L. Dickson,
and J. Cairns, Jr., Eds. American Society for Microbiology, Wash-
ington, DC.
Furuyama, S., D. M. Golden, and S. W. Benson. 1969. J. Am. Chem. Soc.
_91, 7564-7569.
Gollnick, K. 1978. In: Singlet Oxygen, B. Ranby and J. F. Rabek, Eds.
John Wiley and Sons, New York.
Hansch, C., and A. Leo. 1979. Substituent Constants for Correlation
Analysis in Chemistry and Biology. Wiley-Interscience, New York.
Hendry, D. G., T. Mill, L. Piszkiewicz, J. A. Howard, and H. K. Eigenmanri.
1974. J. Phys. Chem. Ref. Data. _3, 937-978.
Howard, J. A. 1972. Adv. Free Radical Chem. _4, 49-174.
Kenaga, E. E., and C. A. I. Goring. 1978. Relationship Between Water
Solubility, Soil-Sorption, Octanol/Water Partitioning, and Bio-
concentration of Chemicals in Biota. In: Aquatic Toxicology, ASTM
STP 707, J. G. Eaton, P. R. Parrish, and A. C. Hendricks, Eds.
American Society for Testing and Materials, Philadelphia, PA.
Korcek, S., J. H. B. Chenier, J. A. Howard, and K. U. Ingold. 1972.
Can. J. Chem. .50, 2285-2297.
Lyman, W. J., W. F. Reehl, and D. H. Rosenblatt. 1982. Handbook of
Chemical Property Estimation Methods. McGraw-Hill Book Co., New York.
Mabey, W. R., and T. Mill. 1978. J. Phys. Chem. Ref. Data. _7> 383-415.
Mabey, W. R., T. Mill, and R. T. Podoll. 1983. Estimation Methods for
Process Constants and Properties Used in Fate Assessments. Final
Report for Work Assignment No. 5 in partial fulfillment of EPA
Contract No. 68-03-2981, U. S. EPA, Athens, GA.
Mackay, D., A. Bobra, D. W. Chan, and W. Y. Shiu. 1982. Environ. Sci.
Technol. 16, No. 10, 645-649.
Maki, A. W., K. L. Dickson, and J. Cairns, Jr., Eds. 1980. Biotrans-
formation and Fate of Chemicals in Aquatic Environments. American
Society for Microbiology, Washington, DC.
Matsuura, T., A. Horinaka, and R. Nakashima. 1973. Chem. Lett., 887-890.
Mill, T. 1979. Structure Reactivity Correlations for Environmental
Reactions. EPA-560/11-79-012. U. S. EPA, Washington, DC.
21
-------
Mill, T. 1980. Photooxidation in the tnvironment. In: The Handbook
of Environmental Chemistry. Vol. 2, Part A. 0. Hutzinger, Ed.
Springer-Verlag, New York.
Mill, T., W..R. Mabey, and D. G. Hendry. 1982. Hydrolysis in Water.
In: Laboratory Protocols for Evaluating the Fate of Organic Chemicals
in Air and Water. EPA-600/3-82-022. U. S. EPA, Washington, DC.
Morrison, R. T and R. N. Boyd. 1973. Organic Chemistry. Third Editicn
Allyn and Bacon, Inc., Boston. pp. 130, 149-150. Edition.
Ranby, B., and J. F. Rabek, Eds. 1978. Singlet Oxygen. John Wiley and
Sons, New York.
Wolfe, N. L., L. A. Burns, and W. C. Steen. 1980. Chemosphere. _9,
393-402.
Wolfe, N. L., R. G. Zepp, and D. F. Paris. 1978. Water Res. 12, 561-563.
Yalkowsky, S. H. and S. C. Valvani. 1980. J. Pharm. Sci. 69. No. 8,
912-922.
Zepp, R. G., N. L. Wolfe, G. L. Baughman, and R. C. Hollis. 1978. Nature.
267, 421-423.
22
-------
SECTION 3
DATA SHEETS FOR CHEMICALS OF INTEREST
This section contains a list of data sheets showing the Chemical Abstract
Services registry number and compound name, a list of source codes for the
data sheets, and the data sheets and references for this work assignment.
23
-------
LIST OF DATA SHEETS
No.
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
27
28
29
30
CAS
Registry No.
74-87-3
127-18-4
76-01-7
109-69-3
543-59-9
4461-42-1
21450-13-5
123-42-2
79-01-6
563-54-2
1888-71-7
31423-92-4
926-57-8
126-99-8
540-59-0
107-20-0
107-20-0
141-46-8
2419-74-1
4435-50-1
50317-11-8
127-09-3
9002-85-1
67536-60-1
9003-07-0
78-88-6
563-54-2
563-57-5
563-58-6
624-65-7
3223-70-9
Compound Name
Methyl chloride
1,1,2, 2-Tetrachloroethylene
Pentachloroethane
1-Chlorobutane
1-Chloropentane
1-Chloro-l-butene
1-Chloro-l-pentene
Diacetone alcohol
1,1, 2-Trichloroethylene
1 , 2-Dichloro-l-propene
Hexachloropropene
1 , 4-Dichlorobutene-l
2 , 4-Dichlorobutene-2
2-Chlorobutadiene
(chloroprene)
1 , 2-Dichloroethylene
Chloroacetaldehyde
a-Chloroacetaldehyde
Hydroxyacetaldehyde
1 , 4-Dichloro-2-hydroxybutane
1,2, 3-Trihydroxybutane
1 , 2-Dihydroxybutene-2
Sodium acetate
Polyvinylidene chlorochloride
Polyvinylidene chloride peroxide
Polypropylene
2 , 3-Dichloropropene
1 , 2-Dichloropropene
3 , 3-Dichloropropene
1 , 1-Dichloropropene
3-Chloropropyne
Chloroallene
24
-------
LIST OF DATA SHEETS (continued)
No.
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
CAS
Registry No.
7747-84-4
37077-84-2
21400-25-9
2567-14-8
96-19-5
83682-28-4
18585-38-1
83682-29-5
83682-30-8
83682-31-9
1725-74-2
17299-97-7
53160-79-5
126-99-8
627-22-5
463-49-0
3223-70-9
83682-32-0
25523-14-2
18495-30-2
3607-78-1
594-90-1
18608-30-5
592-42-7
513-81-5
67546-51-4
83682-33-1
13275-18-8
83682-34-2
6820-74-2
2235-12-3
83682-35-3
83682-36-4
69645-07-4
83682-37-5
1888-71-7
87-68-3
28412-31-9
108-67-8
56682-87-2
Compound Name
1-Chloropropyne
2,3,3-Trichloropropene
1,1,2-Trichloropropene
1,1,3-Trichloropropene
1,2,3-Trichloropropene
2,2,3,4,5,5-Hexachlorohexane
1,2,3,4,5,6-Hexachlorohexane
1,2,2,5,5,6-Hexachlorohexane
1,1,4,4-Tetrachloro-2,3-dichloromethylbutene-2
2,2,3,4,5,5-Hexachlorohexene-3
1,2,3,4,5,6-Hexachlorohexene-3
1,3,5-Tri( oc-chloromethyl) benzene
Poly-oc-chloro-allyl chloride
2-Chloroprene
1-Chloroprene
Allene
1-Chloroallene
1,3-Dichloroallene
3,3-Dichloropropyne
1,1,2,3-Tetrachloropropane
Hexachloropropane (1,1,1,3,3,3-)
Perchloropropane
Perchloroallene
Hexadiene-1,5
2,3-Dimethylbutadiene-l,3
1,6-Dichlorohexadiene-l,5
3,4-Dichlorohexadiene-l,5
2,5-Dichlorohexane
Perchlorohexane
Perchlorobutane
Hexatriene-1,3,5
3-Chlorohexatriene-1,2,5
l-Chlorohept-l-yne-5-ene
1,6-Dichlorohexatriene-l,3,5
3,4-Dichlorohexatriene-l,3,5
Perchloropropylene
Perchlorobutadiene
Polyallylchloride
Mesitylene
l,3,5-Tris(dichloromethyl)benzene
25
-------
LIST OF DATA SHEETS (continued)
No.
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
CAS
Registry No.
17299-97-7
590-19-2
107-00-6
106-99-0
21020-24-6
51908-64-6
513-37-1
3375-22-2
1871-57-4
13245-65-3
60845-51-4
14129-82-9
83682-38-6
83682-39-7
83682-40-0
25790-55-0
627-22-5
83682-41-1
83682-42-2
. 6061-06-9
34819-62-0
83682-43-3
2852-07-5
34581-41-4
126-99-8
627-23-6
62981-74-2
83682-44-4
83682-45-5
2984-42-1
58679-08-6
83682-46-6
2984-41-0
56827-79-3
83682-47-7
87-68-3
627-58-7
83682-48-8
83682-49-9
83682-50-2
Compound Name
1,3, 5-Tr is ( chlor omethy 1 ) benzene
Methyl allene
Ethyl acetylene
1,3-Butadiene
3-Chlorobutyne-l
4-Chlorobutyne-l
l-Chloro-2-methylpropene
1 , 3-Dichloro-2-methylpropene
2-Chloromethyl-3-chloropropene
1 , 3-Dichloro-2-chloromethyl propene
2-Chloromethyl-3 , 3-dichloropropene
1,3, 3-Trichloro-2-dichloromethylpropene
2-Trichloromethyl-3 , 3 , 3-trichloropropene
l-Chloro-2-trichloromethyl-3 , 3 , 3-trichloropropene
1 , l-Dichloro-2 , 3-bis ( trichloromethyl)propene
Chloromethyl allene
1-Chlorobutadiene
4 , 4-Dichlorobutadiene-l , 2
4 , 4-Dichlorobutyne-l
1 , 1-Dichlorobutadiene-l , 3
Trichloromethylallene
4,4, 4-Trichlorobutyne-l
1,1, 2-Trichlorobutadiene-l , 3
3-Chlorobutadiene-l , 2
Chloroprene
1-Chlorobutadiene-l , 2
1-Chlorobutyne-l
1 , 4-Dichlorobutadiene-l , 2
1 , 4-Dichlorobutyne-l
1 , 4-Dichlorobutadiene-l , 3
1,1, 4-Trichlorobutadiene-l , 2
1,4, 4-Trichlorobutyne-l
1,1, 4-Trichlorobutadiene-l , 3
Perchlorobutadiene-1 , 2
Perchlorobutyne-1
Perchlorobutadiene-1 , 3
2 , 5-Dimethyl-l , 5-hexadiene
1 , 6-Dichloro-2 , 5-dimethylhexadiene-l , 5
3 , 4-Dichloro-2 , 5-dimethylhexadiene-l , 5
2 , 5-Dimethyl-3 ,3,4, 4-tetrachlorohexadiene-l , 5
26
-------
LIST OF DATA SHEETS (continued)
CAS
No. Registry No.
Ill 83682-51-3
112 83682-52-4
113 83682-53-5
114 4916-63-6
115 83682-54-6
116 83682-55-7
117 83682-56-8
118 83682-56-8
119 83682-75-9
120 83682-58-0
Compound Name
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
102-25-0
18226-46-5
83682-59-1
83682-60-4
3405-32-1
77753-24-3
2431-55-2
34973-41-6
32694-76-1
21483-62-5
6820-74-2
83682-61-5
85269-46-1
14112-00-6
2422-85-7
83682-62-6
100-40-3
45803-84-7
51962-63-1
65122-21-6
83682-63-7
13547-07-4
83682-64-8
83682-65-9
671-56-7
2,5-Bis(chloromethyl)hexadiene-l,5
2,5-Bis(chloromethyl)-3,4-dichlorohexadiene-l,5
2,5-Bis(chloromethyl)
-3,3,4,4-tetrachlorohexadiene-l,5
2,5-Dimethylhexatriene-l,3,5
2,5-Dimethyl-l,6-dichloro-hexatriene-l,3,5
2,5-Bis(chloromethyl)-3,4-dichlorohexatriene-l,3,5
2,5-Bis(chloromethyl)-hexatriene-l,3,5
2,5-Bis(chloromethyl)-hexatriene-l,3,5
2,5-Bis(dichloromethyl)
-3,4-dichlorohexatriene-l,3,5
2,5-Bis(trichloromethyl)
-3,4-dichlorohexatriene-1,3,5
1,3,5-Triethylbenzene
1,3,5-Tri s(chloroethy1)benzene
1,3,5-Tris(2,2-dichloroethyl)benzene
1,3,5-Tris(2,2,2-trichloroethyl)benzene
1,2,3,4-Tetrachlorobutane
1,1,2,3,4-Pentachlorobutane
1,1,2,2,3,4-Hexachlorobutane
1,1,2,2,3,4,4-Heptachlorobutane
Octachlorobutane (1,1,1,2,3,3,4,4-)
Nonachlorobutane (1,1,1,2,2,3,3,4,4-)
Decachlorobutane
1,2-Dichloro-l,5-octadiene
1,2,3-Trichloroctane
1,2-Dichloro-l,2-divinylcyclobutane
1,2-Divinyl cyclobutane
l,2-Bis(l,2-dichloroethyl)cyclobutane
4-Vinyl-l-cyclohexene
4-Vinyl-l,2-dichlorocyclohexane
4-(l,2-Dichloroethyl)-l,2-dichlorocyclohexane
1,4-Dichloro-4-vinylcyclohexene-l
l,4-Dichloro-4(l-chloroethenyl)-cyclohexene-l
2-Chloro-4-(1-chlorovinyl)cyclohexene-1
1,2,4-Trichloro-4-(1,1,2-trichloroethyl)cyclohexane
1,5-Dichlorocyclooctadiene-l,4
3-Hydroxy-4-chlorobutene-l
27
-------
LIST OF DATA SHEETS (continued)
No.
CAS
Registry No.
Compound Name
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
75455-41-3
497-06-3
83682-66-0
83682-67-1
3970-20-5
83682-68-2
2431-54-1
41601-59-6
110-56-5
3405-32-1
33455-24-2
1573-57-5
79458-54-1
20338-26-5
18791-19-0
6820-74-2
1790-22-3
927-73-1
106-99-0
1573-58-6
1653-19-6
56827-79-3
2984-42-1
1637-31-6
36038-53-6
75-44-5
76-03-9
107-07-3
16650-10-5
16967-79-6
111-44-4
144-62-7
764-41-0
760-23-6
87-68-3
4-Hydroxy-3-chlorobutene-l
3,4-Dihydroxybutene-l
Bis(2-chlorobut-3-enyl)ether
Bis(2-hydroxybut-3-eny1)e ther
Bis(l-chloromethylprop-2-enyl)ether
Bis(l-hydroxymethylprop-2-enyl)ether
1,2,4-Trichlorobutene-2
1,1,4-Trichlorobutene-2
1,4-Dichlorobutane
1,2,3,4-Tetrachlorobutane
1,1,4-4-Tetrachlorobutane
1,2,2,3,3,4-Hexachlorobutane
1,1,1,4,4,4-Hexachlorobutane
1,1,2,2,3,3,4,4-Octachlorobutane
1,1,1,2,3,4,4,4-Octachlorobutane
Decachlorobutane
1,2,4-Trichlorobutane
4-Chlorobutene-l
Butadiene
1,2,3-Trichlorobutadiene-l,3
2,3-Dichlorobutadiene-l,3
Perchlorobutadiene
1,4-Dichlorobutadiene
1,2,3,4-Tetrachlorobutadiene-l,3
1,1,4,4-Tetrachlorobutadiene-l,3
Phosgene
Trichloroacetic acid
Ethylene chlorohydrin
Tetrachloroethylene oxide
Trichloroethylene oxide
8,B'-Dichlorodiethyl ether
Oxalic acid
1,4-Dichlorobutene-2
3,4-Dichlorobutene-l
Perchlorobutadiene-1,3
28
-------
LIST OF DATA SHEETS (continued)
No.
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
CAS
Registry No.
594-90-1
1888-71-7
2482-68-0
6820-74-2
6820-74-2
3050-42-8
15187-71-0
13138-51-7
83293-82-7
83682-69-3
83682-70-6
14499-87-7
3405-32-1
1573-57-5
79458-54-1
1573-58-6
921-09-5
83682-71-7
1637-31-6
85269-55-2
1336-36-3
98-07-7
1006-31-1
877-11-2
108-41-8
25186-47-4
78900-95-5
41376-15-2
59-50-7
103-29-7
4714-14-1
5963-49-5
2971-22-4
13700-81-7
588-59-0
Compound Name
Perchloropropane
Perchloropropylene
Perchlorobutene-1
Perchloroisobutane
Perchloro-n-butane
Perchlorobutene-2
1,3,3-Trichlorobutane
1,2,3,3-Tetrachlorobutane
1,2,2,3,3-Pentachlorobutane
1,1,2,2,3,3-Hexachlorobutane
1,1,1,2,2,3,3-Heptachlorobutane
2,2,3,3-Tetrachlorobutane
1,2,3,4-Tetrachlorobutane
1,2,2,3,3,4-Hexachlorobutane
1,1,1,4,4,4-Hexachlorobutane
1,2,3-Trichlorobutadiene
l,l,2,3-Tetrachlorobutadiene-l,3
2,3,3,4,4,4-Hexachlorobutene-l
1,2,3,4-Tetrachlorobutadiene
Dichlorodiphenyl polymer
Polychlorodiphenyl polymers
Trichlorotoluenes
Tetrachlorotoluenes (1,2,4,5-)
Pentachlorotoluene
m-Chlorotoluene
3,5-Dichlorotoluene
Methyldiphenyl polymer
Chloromethyl diphenyl polymer
4-Chloro-3-methylphenol
1,2-Diphenyl ethane
Chloro-l,2-diphenyl ethane
l,2-Dichloro-l,2-diphenyl ethane
1,1,l-Trichloro-2,2-diphenylethane
Tetrachloro-1,2-diphenylethane
1,2-Diphenylethylene
29
-------
LIST OF DATA SHEETS (continued)
CAS
No. Registry No.
216 1460-06-6
217 951-86-0
218 501-65-5
219 95-49-8
220 106-43-4
221 95-73-8
222 23749-65-7
223 71-23-8
224 107-05-1
225 63151-11-1
226 616-23-9
227 83682-72-8
228 7789-89-1
229 598-77-6
230 96-18-4
231 3175-23-3
232 109-69-3
233 78-86-4
234 507-20-0
235 563-47-3
236 107-18-6
Compound Name
Chloro-1,2-diphenylethene
trans-1,2-Dichloro-l,2-diphenylethene
Diphenyl acetylene
o-Chlorotoluene
p-Chlorotoluene
2,4-Dichlorotoluene
2,4,6-Trichlorotoluene
n-Propanol
3-Chloropropene
(allyl chloride)
2,2-Dichloropropanol
2,3-Dichloropropanol
3,3-Dichloropropanol
1,1,1-Trichloropropane
1,1,2-Trichloropropane
1,2,3-Trichloropropane
1,2,2-Trichloropropane
1-Chlorobutane
(butyl chloride)
2-Chlorobutane
(sec-butyl chloride)
2-Chloro-2-tnethylpropane
(t-butyl chloride)
3-Chloro-2-methyl-l-propene
(methallyl chloride)
Propen-3-ol
(allyl alcohol)
30
-------
LIST OF SOURCE CODES
Calc Molecular weight/oxygen ratio was calculated directly.
CC-Kow Value of the octanol/water partition coefficient (K ) was
obtained by computer calculation using FRAGMENT ow
calculation procedure (see Section 4.4).
C-KLH Vapor pressure was calculated from the boiling noint and
melting point using the Kistiakowsky Linear AH (KLH)
equation described by Mackay et al. (1982); the method is
discussed in Section 2.
C-Lyman Vapor pressure was calculated from the boiling point using
methods described in Lyman (1982); the method is discussed
in Section 2.
C-OX Oxidation rate constants were calculated, using functional
group reactivity,toward alkyl peroxyl radical (RO*) and
singlet oxygen ( 02).
,C-Sw f Kow The water solubility (S ) was calculated from the octanol/
water partition coefficient (K ) using the equation of
Yalkowsky and Valvani (1980); °W the calculation of S
values is discussed in Sections 2 and 4.
(E) Estimate of biotransformation rate constant (k ) is based
on relative rates of transformation reported in the
literature or on structure-reactivity analogies.
EA- Estimated by analogy to similar chemicals; hydrolysis data
is from Mabey and Mill (.1978) for the following model
compounds:
AC1 allyl chlorides
BC1 benzal chloride
BzCl benzyl chloride
CF chloroform
EtCl ethyl chloride
IPC1 isopropyl chloride
MC methylene chloride
E-NM-OX No model compounds were available for oxidation rate
constant estimation.
E-OX Oxidation rate constants were estimated by analogy to
compounds of similar reactivity.
INERT- Oxidation reactions at ambient oxygen levels have half-
life greater than 2 years and are therefore considered
unimportant fate processes.
NER Not environmentally relevant.
31
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH-
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Q>c'cl
Cl' \1
Compound Name: 1,1,2,2-tetrachloroethylene
CAS Registry Number: i 9.7-1 s-a
M.W.= 165.82
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•"-! ,,„-!>
Neutral Hydrolysis Rate
' ^
^ _ -i
Constant
Microbial Degradation
Rate Constant
-1, -
,,, -.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M"1sec" )
Overall Degradation
Rate Constant .. -ix
(hr -1)
Boiling Point (°C)
Reference
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: pentachloroethane
CAS Registry Number:
M.W.= 202.31
76-01-7
Cl Cl
XCH-t-Cl
/ I
Cl Cl
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
Rate Constant
(ml cell •'hr
-1,
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant , -].
Boiling Point (°C)
120
3.1/25°C
4.5/25°C
6.3
3.64
INERT
(E) 1 X 10"10
NER
INERT
162
p_q,r f vo"-
C-KLH
Weast (1973)
Calc
CC-Kow
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
34
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
1-chlorobutane
CAS Registry Number: 109-69-3
M.W.= 92.57
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , , ,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rcite Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -i.
(hr )
Reference
Boiling Point (°C)
780
102.4/25°C
2.9
2.57
NER
-4
8 X 10
3 X 10"9
NER
INERT
73.44
r- Ru: f Vrw
Weast (1973)
Calc
CC-Kow
EA-EtCl
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
35
-------
EPA CONTRACT 6S-03-29S1
WORK ASSIGNMENT NO. 13
Compound Name: 1 -fhi
CAS Registry Number: 543-59-9
M.W.= 106.61
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular We i gh t / 0:-:y gen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -l-l
Neutral Hydrolysis Rate
Constant (hr )
230
(ml cell
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M sec ]
Overall Degradation
Rate Constant ,, -1.
(hr )
Boiling Point (°C)
32.8/25°C
31.07/25'C
3.3
3.11
NER
8 X 10
-4
Microbial Degradation
Rate Constant ,._., __,-,-!,_ -lx (E) 3 X 10
-9
NER
INERT
107.8
C-KLH
Dreisbach
Calc
CC-Kow
EA-EtCl
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
36
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH=CH-CH2-CH3
Compound Name:
1-chloro-l-butene
CAS Registry Number: 7611-87-2 (E). 7611-86-1 (Z). 4461-42-1
M.W.= 90.56
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant . , ,,-1 -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
Of 1sec~1)
Overall Degradation
Rate Constant /h ,-l\
Boiling Point (°C)
1500
147/25°C
2.8
2.31
INERT
INERT
(E) 3 X 10~9
NER
NER
68
r-
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH=CH-CH2-CH2-CH3
Compound Name: l-chloro-l~pentene
CAS Registry Number: 21450-13-5
M.W.= 104.59
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Vater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M-1sec~ ]
Overall Degradation
Rate Constant , -j.
Reference
Boiling Point (°C)
440
3.3
2.85
INERT
INERT
(E) 3 X 10 9
NER
NER
P-C>|: f VfW
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
38
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
0 OH .
CH5-C-CH2-C-CH3
CH?
Compound Name:
diacetone alcohol
CAS Registry Number:
M.W.= 116.18
123-42-2
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1, -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant ., -K
(hr )
Boiling Point (°C)
6.5 X 10
101/20'C
3.6
-0.4
(E) 1 X lO*10
167.9
p_ «;„, -F Vr,\v
Toxicology Data Bank
Calc
CC-Kow
Dean (1979)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
39
-------
.Cl
EPA CONTRACT 68-03-2981 C1~CH=C
WORK ASSIGNMENT NO. 13
Cl
Compound Name: 1,1,2-trichloroethylene
CAS Registry Number: 79-01-6
M.W.= 131.28
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/0::ygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ,,,-lh -1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , ,,-1, -]
(ml cell hr
Photolysis Pate Constant
(hr"1)
Oxidation R^ce Constant
(M"1sec" ;
Overall Degradation
Rate Constant ,, -i.
(hr )
Reference
Boiling Point (°C)
220O
72.9/25°C
4.1
2.29
INERT
INERT
1 X lO"10
NER
INERT
87.2
p-q-v f tfnir
Weast (1973)
Calc
CC-Kow
c-nv
Dean (1979)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
-------
10
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: dichloropropene to hexachloropropene-^Chloropropenes
CAS Registry Number: (1)1, 2-dichloro-l-propene(2)hexachloropropene
(!) M.W.. 110..7 (1) 563-54'2 <2> 1888-71-7
(2) M.W.= 24S..73
Parameters:
Water Solubilitv
(ppm)
(torr)
Vapor Pressure
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -l-l
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , .. ,,-!,_ -1,
(ml cell hr
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -l.
(hr )
Boiling Point (°C)
209-210 (2)
Reference
9600 (1)
22 (2)
0.34/25°C (2)
0.27/25°C (2)
3.5 (1)
7.8 (2)
1.63 (1)
4.39 (2)
1&2 INERT
1&2 INERT
(E) 1 X 10"10
NER
INERT
C-Sw f Row
P-fi«- f VfVr
Calc-KLH
Dreisbach ri959>
Calc
CC-Kow
Aldrich
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
41
-------
11
EPA CONTRACT 68-03-29-1
WORK ASSIGNMENT NO. 13
C1-CH=CH-CH2-CH2-C1
Compound Name: 1,4-dichlorobutene-l
CAS Registry Number: 31423-32-4
M.W.= 125.0
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/Water Partition
Coefficient)
'Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant ,-,-lv. ~1\
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ., -i.
(hr )
2.1 y 10
3.9
2.17
8 X ID*4
-10
(E) 1 X 10
NER
INERT
r-<^\i- f Vn\v
Calc
CC-Kov,
EA-EtCl
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
42
-------
12
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT.NO. 13
Cl
C1-CH2-CH=C-CH
Compound Name: 2,4-dichlorobutene-2
CAS Registry Number: 926-57-8
M.W.= 125.0
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Jloiecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /^-ly, -1\
Neutral Hydrolysis Rate
Constant (hr"1)
3.7 X 10'
3.9
1.94
4 X 10
-5
Microbial Degradation
Rate Constant , ., _ ,,-1, -lx (E) 1 X 10
(ml cell Ahr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant , -i.
NER
X 10
p-c;,r f T<-
Calc
CC-Ko\v
EA-AC1
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
43
-------
13
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
I
CH2=CHC=CH2
Compound Name: 9-phinrohutadiene (chloroprene)
CAS Registry Number: 126-99-8
M.W.= 88.54
Parameters :
Reference
Water Solubility (ppm)
Vapor Pressure (tori-)
Mo lecular We igh t / Oxy gen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^""1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , -, •,-!,_ -1\
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -ix
(hr )
Boiling Point (3C)
UIVJU
215.4/25°C
223/25°C
2.8
1.78
INERT
INERT
(E) * X 10~10
k / /
KRO A! = 2/
y °2 A x 10
59.4760/6.4100
r- s\r f vo\"
Torkelson and Rowe
C-KLH
Calc
CC-Kow
1 C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
-------
14
EPA CONTRACT 68-03-298,.
WORK ASSIGNMENT NO. 13
Cl Cl
CH=(:H
Compound Name: 1.2-dichloroethvlene
CAS Registry Number: 540-59-0
M.W.= 96.94
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Kater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~ ;
Overall Degradation
Rate Constant ,. -lx
(hr A)
Boiling Point (°C )
Reference
10500
177/25°C (cis)
276/25°C (trans)
3.0
1.54
INERT
INERT
(E) "10
NER
INERT
60.3 (Cis)
47.5 (trans)
r-q>r f Krvr
Weast (1973)
Calc
CC-Kov:
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
45
-------
15
UPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
0
C1-CH2CH
Compound Name: Chloroacetaldehyde
CAS Registry Number: 107-20-0
M.W.= 78.50
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/0:-:ygen
Leg (Octanol/U'ater Partition
Coefficient)
Alkaline Hydrolysis Rate
Reference
Constant
/,r-lhl,-l\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , , ,-i. -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
Boiling Point (°C)
1.4 X 105
62.3/25°C
2.4
0.40
-9
(E) 3 X 10
INERT
85.0 - 85. 5748
p- cju> f Krw
C-Lyman
Calc
CC-Kow
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
46
-------
16
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
- chloroacetaldehyde
(SEE 15)
CAS Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•v-lu.Y,-l\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant • ,,-!,_ -ls
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
(E)
f y
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
47
-------
17
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2CH
OH
Compound Name:
CAS Registry Number: 141-46-8
M.W.= 60.06
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant f^,-l^-l\
Neutral Hydrolysis Rate
Constant ~^
Microbial Degradation
Rate Constant , , ,,-1, -
(ml cell hr
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ... -i.
(hr )
Rererence
4.0 X 106
1.9
-1.05
NER
NER
(E) 1 X 10"7
INERT
r- <5n- f Vnw
Calc
CC-Kow
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
48
-------
18
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH
C1-CH2-CH-CH2-CH2-C1
Compound Name: 1.4-dichloro-2-hvdroxvbutane
CAS Registry Number: 9/11 o--7/i_i
M.W.= 143.02
Parameters :
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /.j-lh -1\
Neutral Hydrolysis Rate'
Constant (hr )
6.0 X 10
4.5
0.07
8 X 10
Microbial Degradation _^0
Rate Constant . , ,,-!,_ -1N (E) 1 X 10
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(.M~1sec~
Overall Degradation
Rate Constant ,. -i.
(hr )
NER
INERT
Calc
CC-Ko\v
EA-EtCl
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
49
-------
19
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH OH OH
CH2-CH-CH-CH3
Compound Name: 1.2 3-trihvdroxvbutane
CAS Registry Number: 4435-50-1
M.W.= 106.14
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant -, •,-!,. -Is
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(if 1sec~ )
Overall Degradation
Rate Constant ,, -i.
(hr )
Reference
5.2 X 10
1/1 02 *C
3.3
-1.84
INERT
INERT
(E) 1 X 10~7
NER
INERT
r-q,v f tfoir
Jordan (1954)
Calc
CC-Kow
C-Ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
50
-------
20
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH
CH3CH=CCH2-OH
Compound Name: 1,2-dihydroxybutene-2
CAS Registry Number:
M.W.= 88.12
50317-11-8
Reference
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /-yT-lh -1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
* For 1-hydroxy-butanone, but not enol 1,2-dihydroxy-butene-2
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
2 s Y in
2.8
-0.74
INERT
INERT
-9
(E) 3 X 10
INERT *
is more stable stru
p-qu- f Wrw
Calc
CC-Kow
ture
51
-------
21
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
0
CH3C-0-Na
Compound Name: Sodium acetate
CAS Registry Number:
M.W.= 82.04
127-09-3
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octancl/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant •, •,-!,. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M sec )
Overall Degradation
Rate Constant
Reference
,. -.
(hr )
Melting Point
Very soluble
2.6
a salt
INERT
INERT
-7
(E) 1 X 10
TTFR
INERT
324
Calc
Dean (1979)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
SOLID at room temperature
52
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
22
Compound Name: polyvinylidene chlorochloride
CAS Registry Number: 9002-85-1
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Mo lecular i-.'e igh t / 0:-:y gen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Ra.e
Constant /,-l-l\
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant -, •,-!,_ -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec~
Overall Degradation
Rate Constant . -K
(E)
f V
Calc
CC-KCW
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
53
-------
23
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
Compound Name: polvvinvlidene chloride peroxide
CAS Registry Number: 67536-60-1
Parameters :
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight. /Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-
(ml cell
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -i>
(hr }
(E)
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
54
-------
24
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
POLYMER
Compound Name: polypropylene
CAS Registry Number:
9003-07-0
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octancl/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~-1-hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec" )
Overall Degradation
Rate Constant ,. -i.
(hr )
(E)
f Vn\<
Calc
CC-KOW
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
55
-------
25
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH2=CCH2-C1
Compound Name: 2,3-dichloropropene
CAS Registry Number: 78-88-6
M.W.= 110.97
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Wacer Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /IT-I^. -1\
Neutral Hydrolysis Rate
Constant (hr"1)
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Cons.tant
(M~isec
Overall Degradation
Rate Constant ,. -K
(hr )
Boiling Point (°C)
"
4800
45/20°C
3.5
1.91
NF.B
4 X 10
-5
Microbial Degradation
Rate Constant , , _,-,-!,_ -lx (E) 1 X 10
NER
INERT
94
r- C
Dreisbach (1952)
Calc
CC-Ko-w
EA-AC1
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
56
-------
26
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH3-C=CH-C1
Compound Name: 1.2-dichloropropene
CAS Registry Number: 563-54-2
M.W.= 110.97
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular; Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /-u-lv. -1\
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
Rate Constant
-1. -
, , , ,-. -s
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
Boiling Point (°C)
4400
90.8/20°C
3.5
1.95
INERT
INERT
(E)
INERT
INERT
77757 (.trans)
p-c;,,: f K-n,,.
Dreisbach (1952)
Calc
CC-Kov:
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
57
-------
27
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
/
Cl
CH-CH=CH2
Compound Name: 3,3-dichloropropene
CAS Registry Number: 563-57-5
M.W.= 110.97
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -i.
(hr )
Reference
6400
Boiling Point (°C)
70.5/20°C
3.5
1.79
INERT
4 X 10~7
(E) 1 X 10"10
NER
INERT
84.4
C-
-------
28
EPA CONTRACT b8-03-2981
WORK ASSIGNMENT XO. 13
Cl
CHrCH=C
\
Cl
Compound Name: 1,1-dichloropropene
CAS Registry Number: 563-58-6
M.W.= 110.97
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant . , ,,-!,_ -1.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant . -i.
Boiling Point (°C)
708
90.8/20°C
3.5
2.68
INERT
INERT
-10
(E) 1 X 10
INERT
INERT
76-77
r-
-------
29
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH2C=CH
Compound Name: 3-chloropropyne
CAS Registry Number: 624-65-7
M.W.s 74.51
Parameters:
Water Solubility (pptn)
Vapor Pressure (torr)
Molecular V'eight/Oxygen
Leg (Octanol/V.'ater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1. -1.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ., -i.
(hr )
Boiling Point (°C)
Reference
8..1 X 104
215.3/25°C
2.3
0.61
INERT
4 X 10"4
(E) 1 X 10"10
INERT
58
p_ q,,- f |fpw
Jaber and Irvin (1983)
Calc
CC-Ko-.v
EA-AC1
E-Ox
Aldrich.
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
60
-------
30
(47)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2=C=CH-C1
Compound Name:
chloroallene
CAS Registry Number: 3223-70-9
M.W.= 74.51
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Par.ition
Coefficient)
Alkaline Hydrolysis Rate
Constant />T-lh -!->
Neutral Hydrolysis Rate
Constant (hr"1)
Reference
Microbial Degradation
Rate Constant
-1, -
, , , ,, ,
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ( -1.
1.2 X 104
2.3
1.37
INERT
INERT
(E) 1 X 10"10
INERT
p-q,,- f Ko"-
Calc
CC-Kow
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
61
-------
31
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH3C=C-C1
Compound Name: 1-ehloropronvne
CAS Registry Number: 7747-84-4
M.W.= 74.51
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . , ,-1, -ls
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rcite Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -i.
(hr )
Reference
8.1 X 104
2.3
0.61
INERT
INERT
-10
(E) 1 X 10
INERT
r-q,,, f von-
Calc
CC-Kow
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
62
-------
32
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
Cl
Compound Name: 2.3.3-trichloropropene
CAS Registry Number: 37077-84-2
M.W.= 145.41
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /IT-IV, -1-.
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant •,•,-!, -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ,. -i.
(hr )
Reference
1.4 X 10
4.5
2.50
NER
-7
4 X 10
-10
(E) 1 X 10
NER
INERT
r-<5"' f Tfrvi-
Calc
CC-Kow
EA-MC
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
63
-------
33
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
\1
Compound Name: 1.1.2-trichloropropene
CAS Registry Number: 21400-25-9
M.W.= 145.41
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•;u-l),v.-l\
Neutral Hydrolysis Rate
Constant
Rererence
Microbial Degradation
Rate Constant . , , ,-1. ~U
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -i
(hr
Boiling Point (°C)
890
21.4/25°C
4.5
2.70
INERT .
INERT
(E) ! X 10"10
NER
INERT
118760/4152
r- Su- f vn\v
C-KLH
Cuic
CC-Kov;
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
64
-------
34
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
.Cl
C1-CH2-CH=C
\
Cl
Compound Name: 1,1.3-trichloropropene
CAS Registry Number: 2567-14-8
M.W.= 145.41
Parameter?:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Cocir icient)
Alkaline Hydrolysis Rate
Constant /••VT-11.1 -!•>
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1, -1N
(ml cell hi- )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec
Overall Degradation
Rate Constant ., -i.
(hr ;
Reference
2.8 X 103
4.5
2.24
NER
4 X 10~4
(E) 1 X 10"10
NER
INERT
p-c;,,' f vn-.i-
Calc
CC-Kov.-
EA-AC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
65
-------
•35
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
ci
Cl-CHrC=CH-Cl
Compound Name: 1,2,3-tricb.loropropene
CAS Registry Number: 96-19-5
M.W.= 145.41
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"-1-
Neutral Hydrolysis Rate
Constant (hr"1)
(ml cell Ahr
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -i.
(hr )
Boiling Point (°C)
4.3 X 10
7.6/25°C
4.5
2.07
4 X 10
-5
Microbial Degradation
Rate Constant , ., . .,,-!. -1N (E) 1 X 10
NER
INERT
14276°/32-3214
Reference
p- Qn. f
C-KLH
Calc
CC-Kow
EA-AC1
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted" by the EPA, and should
not be used in more detailed assessments.
66
-------
36
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
i
Cl
CHz-C-CH-CH-C-CH
5 i I I i -
• Cl Cl Cl Cl
Compound Name: 2.2.3.4.5.5-hexachlorohexane
CAS Registry Number: 83682-28-4 (NR)
M.W.= 290.8
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/lvater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral. Hydrolysis Rate
Reference
Constant
Microbial Degradation
Rate Constant . , ,,-!,_ -1,
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rcite Constant
(M~1sec"
Overall Degradation
Rate Constant
,. -.
(hr )
SOLID
9.7
9.1
4.80
4 X 10*
(E)3Xl(f12
INERT
r-^'.>- f iro\<-
Calc
CC-Kow
EA-AC1
r-nv
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
67
-------
37
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl Cl Cl
I I I I I I
CHo-CH-CH-CH-CH-CH2
Compound Name: 1,2,3,4,5,6-hexachlorohexane
CAS Registry Number: 18585-38-1
M.W.= 292.8
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant -,,-1. -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec"
Overall Degradation
Rate Constant ... -i.
(hr )
Reference
190
9.2
3.60
8 X 10~6
-10
(E) 1 X 10
NER
INERT
r-q,v f Vnw
Calc
CC-Kow
EA-1PC1
' C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
68
-------
38
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
Cl
b2-C-CH2-CH2-C-CH2
Cl
Cl Cl
Compound Name:
1 . 2 2 . 5 . 5 fi-
CAS Registry Number: 83682-29-5 (NR)
M.W.= 292.8
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Ho lecular We igh t / Oxy gen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant i-,-!, -1%
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Cpns.tant
-------
39
C1-CH
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CI2-CH
.CHo-Cl
L
CH-C12
r A v i,i,4,4-tetrachloro-2,3-dichloromethylbutene-2
Compound Name: •L> > ' [
CAS Registry Number: 83682-30-8 (NR)
M.W.= 359.7
Parameters:
Water Solubility (pp'm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~1~^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -1,
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -i.
(hr )
Reference
620
11.2
3.21
4 X 10"4
-12
(E) 3 X 10
NER
INERT
p-c;,-.: f Vnv
Calc
CC-Kow
EA-AC1
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
70
-------
40
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
CHrC-C=C-C-CH
^ i li
Cl Cl Cl
Compound Name: 2.2.3.4.5.5-hexachlorohexene-3
CAS Registry Number: 83682-31-9 (NR)
M.W.= 291.2
Parameters:
Kererence
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
10
(ml cell -""hr
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant . -i.
9.2
4.80
8 X 10
-6
Microbial Degradation -12
Rate Constant . , .,-!,_ -lx (E) 3 X 10
NER
INERT
f Vr
Calc
CC-Kow
EA-EtCl
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
71
-------
41
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl Cl Cl
I III'/
CH2-CH-C=C-CH-CH2
Compound Name: 1.2.3.4.5.6-hexachlorohexene-3
CAS Registry Number: 1725-74-2
M.W.= 291.2
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular We igh t/Oxy gen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-!,_ -1»
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rtite Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
SOLID
Melting Point (°C)
Boiling Point (°C)
Reference
81
4.0 x 10~3/25°C
9.1
3.94
4 X 10
(E) 1 X 10"10
kRo2 / yi x io4
2
INERT
58-59
110-1I22
p_d,,. f Kr>«-
C-Lyman
Calc
CC-Kov;
EA-AC1
c-ox
Weast (1973)
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
72
-------
42
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 1. 3. S-tri('-x-chloromethvl') benzene
CAS Registry Number: 17299-97-7
M.W.= 224
CHo-Cl
L
C1-H2C v *CH2-C1
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/0:-:ygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr""1")
Microbial Degradation
Rate Constant , „ ,,-1 -1.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Reference
Oxidation Rute Constant
"
Overall Degradation
Rate Constant , -l.
530
7.0
3.08
NER
5 X 10
(E)
NER
INERT
p-q,r f Vr>v
Calc
CC-Kow
EA-BzCl
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
73
-------
43
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
Compound Name:
poly-oc-chloro-allyl chloride
CAS Registry Number: 53160-79-5
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/V.'ater Partition
Cceiiicient)
Alkaline Hydrolysis Rate
Constant ^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . _ ,,-1. -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant . -i
r- qn. f
(E)
Calc
CC-Kov-
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
74
-------
_44
(see #13)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
2-chloroprene
CAS Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular We ight /0:-:ygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '-^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , •
(ml cell
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M"1sec~
Overall Degradation
Rate Constant ,. -i.
(hr )
(E)
f tfrm-
Calc
Cf-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
75
-------
!£•
(87)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
P
CH=CH-CH=CH'
,, , ,. l-chloroprene
Compound Name: r
CAS Registry Number: 627-22-5
M.W.= 88.6
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Ilolecular Weight/Oxygen
Leg (Occanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , , ,-1, -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M sec )
Overall Degradation
Rate Constant ,. -1N
(hr )
Boiling Point (°C)
5600
173/20°C
2.8
1.76
INERT
INERT
i x ID'10
(E) .
NER
INERT
68
r-c;-.:- f v nii-
Dean (1979)
Calc
CC-Ko-.v
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
76
-------
46
EPA CONTRACT 68-03-2931
WORK ASSIGNMENT NO. 13
CH2=C=CH2
Compound Name: allene
CAS Registry Number: 463-49-0
M.W.= 40.07
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
Rate Constant
-1. -
, , , ,. N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec"
Overall Degradation
Rate Constant (. -l.
Boiling Point (°C)
9800
5320/20°C
1.2
1.22
INERT
INERT
(E) 1 X 10"10
NER
INERT
-34.5
r- <5\v f k-rm-
Jordan (1954)
Calc
CC-Kow
E-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
Gas at room temperature
77
-------
47
(see £30)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 1-chloroallene
CAS Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanoi/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant
-1, -
. , ,,-, -v
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M~1sec~
Overall Degradation
Rate Constant ( -i.
(E)
-g'.v f
CC-KOU-
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
78
-------
48
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH=C=CH-C1
Compound Name: 1,3-dichloroallene
CAS Registry Number: 83682-32-0 (NR)
M.W.= 108.95
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•\r-li.T.~l\
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant ,-,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M~1sec~1)
Overall Degradation
Rate Constant ,, -l.
(hr )
GAS at room temperature
Reference
3
12.3 V 1O
3.4
1.53
INERT
INERT
-10
(E) 1 X 10
INERT
P-CJu- f Vri\v
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
79
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO.. 13
Cl
49
Compound Name: 3. 3-dichloropropyne
CAS Registry Number: 25523-14-2
M.W.= 108
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , _ ,,-!,_ -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant (h -1\
Reference
4
5.5 X 10
3.4
0.92
INERT
4 X ID*4
-10
(E) l X 10
INERT
p_q,T- f Vov
Calc
CC-Ko\v
EA-AC1
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
80
-------
50
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
/CH-CH-C^-Cl
Cl
Compound Name:
1,1,2,3-tetrachloropropane
CAS Registry Number: 18495-30-2
M.W.= 181.87
Parameters :
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Vater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-i, -1-.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
Boiling Point (°C)
1.17/25°C
5.7
2.36
8 X 10~5
-10
(E) 1 X 10
NER
INERT
179-18076°/6112
p-qu: f Tfnu-
Jaber and Irwin (1983)
Calc
CC-Kow
EA-1PC1
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
81
-------
51
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
Cl-C-CHo-C-Cl
I L i
Cl Cl
Compound Name: hexachloropropane
CAS Registry Number: 3607-78-1 (1,1,1,3,3,3)
M.W.= 250.75
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1. -1,
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant , -l.
Reference
110
7.8
3.76
2 X 10
-10
(E) 1 X 10
NER
INERT
p- <;„• f Vnv.-
Calc
CC-KO'.v
EA-CF
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
82
-------
J52
(181)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
perchloropropane
CAS Registry Number: 594-90-1
M.W.= 319.66
Cl Cl Cl
C1-C-C-C-C1
I I \
ci a a
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /M-lh -IN
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , , , ,-1. -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
Melting Point (°C)
Boiling Point (°C)
1
1.14 x 10~3/2S°n
10.0
5.74
INERT
INERT
(E) 3 X 10~12
NER
INERT
160
268-269734
p_c;iv f vn\.-
C— Lvman
Calc
CC-Kow
c-ox
Weast (1973)
Weast (1973)
These data wereestimated for use in a preliminary
assessment to be conducted by the .EPA, and should
not be used in more detailed assessments.
83
-------
53
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
ci
n
\
c
Compound Name:
perchloroallene
CAS Registry Number: 18608-30-5
M.W.= 177.83
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/U'ater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1. -1.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -i.
(hr )
Reference
480
5.6
3.03
INERT
INERT
-12
3 X 10
(E)
INERT
T- «5u- f Vnv:
Calc
CC-Kov:
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
-------
54
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2=CH-CH2-CH2-CH=CH2
Compound Name:
hexadiene-1,5
CAS Registry Number: 592-42-7
M.W.= 82.16
Parameters :
Reference
Water Solubility (pptn)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -l-l
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,-,-!, -1N
(ml cell hr )
Photolysis Pate Constant
Oxidation Rate Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -l,
Boiling Point (aC)
oov
144. 8/17. 83 'C
2.6
2.84
INERT
INERT
3 X 10~9
(E)
NER
INERT
59.6
P-Sw f Vn\v
Timmerman, 1965
Calc
CC-Kow
c-ox
Dean (1979)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
85
-------
55
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 2,3-dimethylbutadiene-l, 3
CAS Registry Number: 513-81-5
M.W.= 82.16
CH?
I *
CH2=C-C=CH2
CH3
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /0:-:ygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , . , ,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R«te Constant
(M~1sec~ ]
Overall Degradation
Rate Constant , -i.
Reference
Boiling Point (°C)
660
156. 2/25. 74 *C
2.6
2.58
INERT
INERT
(E) * X 10"10
NER
XA =6/ixio7
2/kio,
68-78
P- qu- f K-nu-
Timmerman, 1965
Calc
CC- Ho-
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
86
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
56
Compound Name: 1,6-dichlorohexadiene-l, 5
CAS Registry Number: 67546-51-4
M.W.= 151.04
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /M-lt,..,—1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant ,-,-!. -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
Reference
630
4.7
•
3.15
INERT
INERT
(E) I X ^"^
NER
INERT
p_«ir f KOV
Calc
CC-Kow
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
87
-------
EPA CONTRACT 68-03-29S1
WORK ASSIGNMENT NO. 13
57-
Cl Cl
Compound Name: 3,4-dichlorohexadiene-l.5
CAS Registry Number: 83682-33-1 (NR)
M.W.= 151.04
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -1.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
0:-:idation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ^-i.
Reference
1400
4.7
2.54
4 X ID*5
(E) 1 X 10"10
NER
INERT
p_ q,,, f Knv
Calc
CC-Ko\v
EA-AC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
88
-------
58
Cl
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
Compound Name: 2,5-dichlorohexane
CAS Registry Number: 13275-18-8; 41761-12-0(R,R); 41761-11-9(R>S)
M.W.= 155.07
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Ho lecular We i gh t / 0:-:y gen
Leg (Octanol/Water Partition
C o £ I r i c i <2 n t )
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-!,_ -1.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant
Reference
350
1.31/25°C (di)
1.31/25°C (meso)
4.8
3.10
NER
8 X 10 4
(E)
NER
INERT
177"Vl06^(di)
178752/109yy(meso)
p-c?!,. f Vnu-
C-Lyman
Calc
CC-Kow
EA-IPC1
c-ox
Weast (1973)
Boiling Point (°C)
These data were estimated for use in a preliminary
assessment to be conducte,. by the EPA, and should
not be used in more detailed assessments.
89
-------
•59
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl Cl Cl
i i I i I i
C1-C-C-C-C-C-C-C1
I I I I I I
Cl Cl Cl Cl Cl Cl
Compound Name: perchlorohexane
CAS Registry Number:
M.W.= 568.4
83682-34-2 (NR)
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Oct'anol/Wacer Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
Rate Constant
-!,. -
-, -,,. -
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant , -i
4 X 10~4
17.8
9.10
INERT
INERT
(E) 3 X 10~12
NER
INERT
p- q,v f Knu-
Calc
CC-Kovv
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
90
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: perchlorobutane
CAS Registry Number: 6820-74-2
M.W.= 402.54
60
131
161
185
Cl Cl Cl Cl
I I I I
C1-C-C-C-C-C1 .
I I I I
Cl Cl Cl Cl
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rt>te Constant
(M~1sec"
Overall Degradation
Rate Constant . -l.
Reference
4 X 10~2
84.1/25°C
12.6
7.12
INERT
INERT
-12
3 X 10
(E)
NER
INERT
r-Qv f Vnii-
Jaber and Irwin (1983)
Calc
CC-Kow
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
91
-------
EPA CONTRACT 68-03-2981
WORK. ASSIGNMENT NO. 13
61
Compound Name: hexatriene-1.3.5
CAS Registry Number: 2235-12-3
M.W.= 80.14
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular We ight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , ,,-1, -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -T,
(hr )
Reference
Boiling Point (°C)
1300
102/25°C
2.5
2.29
INERT
INERT
(E) 1 X 10~10
NER
/ 2600/
9 / In / ? Y i
/ 9 /
78(cis)/78.5(trans)
P-<5,- f Vrw-
C-Lyman
Calc
COKow
D7 C-OX/E-NM-OX
Weast (1973)
These data were estimated for use in a. preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
92
-------
62
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH2=C=C-CH2-CH=CH2
Compound Name: 3-chlorohexatriene-l,2.5
CAS Registry Number: 83682-35-3 (NR)
M.W.= 114.58
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant -i-i-l. -1%
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ., -l>
Reference
95
3.6
3.50
INERT
INERT
(E) 1 X 10"10
NER
INERT
p_ du< f Tfov
Calc
CC-Kow
E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
93
-------
63
EPA CONTRACT 68-03-29S1
WORK ASSIGNMENT NO. 13
C1-C=C-CH2-CH2-CH=CH-CH3
Compound Name: 1-chlorohept-1-vne-5-ene
CAS Registry Number: 83682-36-4 (NR)
M.W.= 128.5
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '-'-"1
Neutral Hydrolysis Rate
Constant ~^
Microbial Degradation
Rate Constant -, •,-!,_ -K
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant . -i
Kererence
2600
4.0
2.22
INERT
INERT
(E) 1 X 10"10
INERT
INERT
(--Sir f VOM-
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
94
-------
64
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH=CH-CH=CH-CH=CH-C1
Compound Name: 1, S-dichlorohexatriene-^S, 5
CAS Registry Number: 69645-07-4
M.W.= 149.02
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxv^en
(Ocuanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant f^-lh-l\
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant •,•,-!,. ~1\
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rote Constant
(M~1sec" ;
Overall Degradation
R.ate Constant ,, -1N
(hr x)
1200
4.6
2.6
INERT
INERT
(E) 1 X 10
/ _ 260/
KU2/K102~ /2 X 10
Calc
CC-Kow
1 C-OX/E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
95
-------
65
EPA CONTRACT 68-03-2981 CHo^CH-C-C-CFKHo
WORK ASSIGNMENT NO. 13 '
W«L
Compound Name: 3,4-dichlorohexatriene-l,3, 5
CAS Registry Number: 83682-37-5 (NR)
M.W.= 149.02
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanoi/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•M-lv,--l\
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant . , ,,-1, -1
(ml cell hr
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant . ,-l.
910
4.6
2.70
INERT
INERT
(E) 1 X 10"10
;
kR00 / 260/ 7
2A0= / 2 x io
2
p-qnr f Kn-.'-
Calc
CC-Kow
c-ox/
E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
96
-------
66
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
I I /
Cl-C-OC
ci xci
Compound Name: perchloropropylene
CAS Registry Number:
M.W.= 248.73
1888-71-7
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline- Hydrolysis Rate
Constant /-M-IV, -1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant '-,-,-!,. ~U
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -1N
(hr )
Reference
45
0.2717/25°C
7.8
4.39
INERT
-8
2 X 10
(E) 3 X 10"12
INERT
P- cjv f Vn«'
Dreisbach (1959)
Calc
CC-Kov:
EA-CF
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
97
-------
67
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
\ I /
c=c-c=c
' I \
Cl Cl Cl
Compound Name:
perchlorobutadiene
CAS Registry Number:
M.W.= 260.74
87-68-3
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /M-lh -1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1, -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant , -i
Reference
Boiling Point (°C)
J. J
U.2b/25~C
22/100 'c
8.1
4.58
INERT
INERT
(E) 3 X 10"12
kR02/kx02=2/lX10/
215760/1012°
r-SVi f Knv:
C-KLH
Toxicology Data Bank
Calc
CC-Kow
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
98
-------
68
EPA CONTRACT 6S-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
Compound Name: polyallylchloride
CAS Registry Number: 28412-31-9
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant "1
Microbial Degradation
Rate Constant
-1. -
. , , ,.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~ 1sec~
Overall Degradation
Rate Constant ,. -i.
(hr )
(E)
Calc
COKow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
99
-------
69
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
CH*
J
Compound Name: mesitvlene
CAS Registry Number: 108-67-8
M.W.= 120.19
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1, -lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
0:-:idation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l.
(hr )
Reference
21
1. 86/20* C
3.8
4.12
INERT
INERT
(E) 3 X 10"9
NER
INERT
P-Sir f Kw
Toxicology Data Bank
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
100
-------
70
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH-C1
Compound Name: 1, 3, 5-tris(dichloromethyl) benzene
CAS Registry Number: 56682-87-2
M.W.= 327
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hvdrolvsis Rate
' _-i
Constant
2.4
Microbial Degradation
Rate Constant
. . , ,. -
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Ru.te Constant
(II sec )
Overall Degradation
Rate Constant ... -l.
(hr )
10.2
5.4
NER
6
-12
(E) 3 X 10
INERT
Calc
CC-Ko\v
EA-BC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
101
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 1.3.5~tris(chloromethvl)benzene
CAS Registry Number: 17299-97-7
M.W.= 223.5
CHo-Cl
/
C1-H2C
II
(42)
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Xeutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
Rate Constant
-1,. -1,
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant . -i
530
7.0
3.08
NER
-2
5 X 10
(E)
NER
INERT
p-c;,,- f TK-O,,-
Calc
CC-Kow
EA-BzCl
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
102
-------
72
EPA CONTRACT 68-03-2931
WORK ASSIGNMENT' NO. 13
CH3-CH=OCH2
Compound Name: methyl allene
CAS Registry Number: 590-19-2
M.W.= 54.10
Parameters:
Water Solubility (ppm)
Vapor. Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•ii-li,v,-l\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , ,,-1. -1,
(ml cell, hr
Photolysis Pate Constant
Reference
3400
760/18. 5 'c
1.7
1.76
INERT
INERT
(E) 3 X 10~9
NER
INERT
p-e;,;. f Krvv
Jordan (1954)
Calc
CC-Kou-
E-OX
Oxidation Rote Constant
(M sec )
Overall Degradation
Rate Constant ,. -i
(hr )
Gas at room temperature
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
103
-------
73
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH3-CH2-C=CH
Compound Name: Qthvi
CAS Registry Number: 107-00-6
M.W.= 54.10
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular '.-'eight/Oxygen
Leg (Octar.ol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . . ,,-!,_ -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant , -l.
Reference
7600
758.4/25'C
1.7
1.44
INERT
INERT
(E) 3 X 10"9
NER
INERT
r- =;-.:• f T-'o'i-
Dreisbach (1959)
Calc
CC-Kow
•
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
104
-------
74
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2=CH-CH=CH<
Compound Name: 1. 3-butadiene
CAS Registry Number: 106-99-0
M.W.= 54.10
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/V.'ater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '-'-"1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant
•,-,, -x
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant , -l.
Boiling Point (°C )
3400
1 840/21 *C
1.7
1.76
INERT
INERT
(E) 3 X 10~9
NER
-4.41
P -
-------
75'
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH3-CH-C=CH
Compound Name: 3-chlorobutyne-l
CAS Registry Number: 21020-24-6
M.W.= 88.5
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Veight/0:-:ygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant nr-l,.. -lx
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1, ~K
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
Oi sec )
Overall Degradation
Rate Constant , -i.
Reference
3.5 X 104
2.8
1.02
4 X 10~4
(E) i x io"10
NER
INERT
r- q->- f KCIV
Calc
i
CC-Ko-v
EA-AC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
106
-------
76
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH=C-CH2-CH2-C1
Compound Name: 4-chlorobutyne-l
CAS Registry Number: 51908-64-6
M.W.= 88.54
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Uater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . ,
(ml
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -ix
(hr )
Rererence
2.5 X 105
2.8
1.15
-10
8 X 10
(E). IX 10"10
INERT
r- PH. f K-nu-
Calc
CC-Kow
EA-EtCl
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
107
-------
77
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH3-C=CH-C1
Compound Name: l-chloro-2-methvlpropene
CAS Registry Number: 513-37-1
M.W.= 90.55
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coef ficient)
Alkaline Hydrolysis Rate
Constant /•>,j-lv,T.-l\
Neutral Hydrolysis Rate
Constant (hr"1)
Reference
Microbial Degradation
Rate Constant
-1,. -1,
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
"
Overall Degradation
Rate Constant . -i
Boiling Point (°C)
1400
158.4/25°C
2.8
2.33
INERT
INERT
(E) l X 10
R°2/k1Q =4/l X 104
68754
Jaber and Irwin (1983)
Calc
CC-Kow
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
108
-------
78
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH=C-CH2-C1
CtU
Compound Name: lr 3-dichloro-2-methvlpropene
CAS Registry Number: 3375-22-2
M.W.= 125.0
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hvdrolvsis Rate
J — i
Constant
Microbial Degradation
Rate Constant
-1. -
, , , ,. x
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -l.
Reference
3900
3.9
2.04
NER
-4
4 x 10
(E) 1 X 10
R°2/kl02=3' 1 X 10A
r-qii- f Vrm-
Calc
CC-KOW
EA-AC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
109
-------
79
EPA CONTRACT 68-03- 2981
WORK ASSIGNMENT NO. 13
Compound Name: 2-chloromethvl-3-chlorooropene
CAS Registry Number: 1871-57-4
MW = 125.00
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•ii-lv,r,~l\
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant . , ,,-1, -1,
(ml cell hr ]
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M*1see" )
Overall Degradation
Rate Constant /h ,-l\
Boiling Point (°C)
7
8.9/25°C
3.9
1.91
4 X 10"4
(E) 3 X 10*
NER
kRO 2/ 4
2/k = 1 X 10
138-138. 5/30-319
C-KLH
Calc
CC-Kow
EA-AC1
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
110
-------
80
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH7-C1
I L
C1-CH=C-CH2-C1
Compound Name: 1, 3-dichloro-2'chloromethyl propene
CAS Registry Number: 13245-65-3
M.W.= 159.44
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , , ,-lv. -I*
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Ro.te Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -K
(hr )
Reference
1.0 X 105
5.0
1.75
NER
4 X 10
(E) 3 X 10~12
NER
kRO 2/ 4
2/kx = 1 X 10
2
p_<5,i. f vn-i-
Calc
CC-Kow
EA-AC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
Ill
-------
81
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
CHo-Cl
L
CH2=C-CH-C12
Comoound Name: 2-chloromethyl-3,3-dichloropropene
CAS Registry Number: 60845-51-4
M.W.= 159.44
Parameters :
V.'ater Solubility (ppm)
Vapor Pressure (torr)
Mo lecular We igh t / 0:-:y ge n
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^^~^
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , ,,-1, -lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ., -i.
(hr )
Reference
12. X 10
5.0
1.60
NER
4 X 10"4
(E) 1 X 10
NER
2Ai ~ 1 X 10
9
p_q,,- f Tv'rvv
Calc
CC-Koa
EA-AC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
112
-------
82
Cl CH-C1
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
\ I
X
Cl
,CH-C=CH-C1
Compound Name: 1,3,3-trichloro-2-dichloromethylpropene
CAS Registry Number: 14129-82-9
M.W.= 299.5
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant "1
Microbial Degradation
Reference
Rate Constant
(ml cell~1hr~1)
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -l*
(hr )
6400
9.4
2.2
NER
4 X 10~?
-12
(E) 3 X 10
KR°2/klo -1/! X 104
2
P-qVv f tfrw
Calc
CC-Kov:
EA-MC
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
113
-------
83
EPA CONTRACT 68-03-2981
WORK. ASSIGNMENT NO. 13
CCl?
CH2=C-C-C13
Compound Name: 2-trichloromethyl-3,3.3-trichloropropene
CAS Registry Number: 83682-38-6 (NR) •
M.W.= 262.76
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Occanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /-M-lh -1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant n-1, -1,
(ml cell hr ]
Photolysis Pate Constant
(hr"1)
Oxidation Rdte Constant
(M sec )
Overall Degradation
Rate Constant ,. -i.
(hr )
Reference
2 X 10-
8.2
3.62
INERT
2 X ID*8
(E) 3 X 10"12
NER
INERT
P-<;<,: f T.rO'1'
Calc
CC-Kow
EA-CF
c-ox
(NR) New Registry Number
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
114
-------
84
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. -13
Cl C-C17
I I ^
C1-C-OCH-C1
Cl
Compound Name: 1-phl OT-n-2-tT-i phlorompthyl -3 , 3 , 3-triehloropropem
CAS Registry Number: 83682-39-7 (NR)
M.W.= 297.20
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Lc;4 (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant ,-,-lu ~lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant . ,~l->
Reference
1 X 10~
9.3
3.77
NER
2 X 10~8
3 X 10"12
NER
INERT
p_q,,. f vTnu-
Calc
CC-Kow
EA-CF
c-ox
(NR) New Registry Number
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
115
-------
85
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CHo-OC
L i \
CCl* Cl
Compound Name: ir l-dichloro-2-. 3-bis CtrichloromethvDpropene
CAS Registry Number: 83682-40-0 (NR)
M.W.= 345.67
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octar.ol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -
(ml cell hr
Photolysis Pate Constant
(hr'1)
Oxidation Rcite Constant
(M"1sec"
Overall Degradation
Rate Constant ., -l.
(hr )
Reference
12
10.8
4.77
NER
-8
2 X 10
(E) 3 X 10"12
r-<3,v f Vrnr
Calc
CC-Kow
EA-CF
(NR) New Registry Number
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
116
-------
86
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH2-CH=C=CH2
Compound Name: chloromethyl allene
CAS Registry Number: 25790-55-0
M.W.= 88.54
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant -,-,-1, -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant .
(lf1sec"
Overall Degradation
Rate Constant . -i.
Reference
Boiling Point (°C)
1.1 X 104
63.4/25°C
2.8
1.47
NER
4 X 10~4
(« 1 X Hf 10
INERT
88
p-c;,,. f i.-nu-
C-Lyman
Cr.lc
CC-Kov:
EA-AC1
E-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
117
-------
87
(45)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH=CH-CH=CH<
Compound Name: 1-chlorobutadiene
CAS Registry Number:
M.W.= 88.54
(see #45)
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Mo lecular Weigh t / 0:-: y gen
Log (Octanol/Wacer Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant
(ml cell~1hr~1)
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant 1
(M"1sec "
Overall Degradation
Rate Constant ., -i.
(nr )
(E)
CC-KOW
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
118
-------
88
EPA CONTRACT 68-03-29-81
WORK ASSIGNMENT NO. 13
Cl
CH2=C=CH-CH
\
Cl
Compound Name: 4'4-dichlorobutadiene-l, 2
CAS Registry Number: 83682-41-1 (NR)
M.W.= 122.98
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular We igh t/Oxy gen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ,-l-l
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , ,,-1, -
(ml cell hr
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M"1sec~
Overall Degradation
Rate Constant . -i>
Reference
7.4 X 103
3.8
1.78
NER
-4
4 X 10
-------
89
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
/
CH=C-CH2-CH
Cl
Cl
Compound Name: 4.4-dichlorobutvne-l
CAS Registry Number: 83682-42-2 (NR)
M.W.= 122.98
Parameters:
Reference
4
Water Solubilitv (ppm) 1'6 X 10
Vapor Pressure (torr)
Molecular Weight/Oxvgen 3.8
Leg (Octanol/'Water Partition ^ 4g
Coefficient)
Alkaline Hydrolysis Rate
Constant f.j-1^-1)
Neutral Hydrolysis Rate -7
Constant (hr"1) 1 X 10
Microbial Degradation _IQ
Rate Constant , , , ,-1, -1, (V>1 X 10
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant INERT
Of1 sec )
Overall Degradation
Rate Constant ,,_ -iv
p_q,,. f vn«-
Calc
CC-KOW
EA-MC
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
120
-------
90
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
^C=CH-CH=CH2
Cl
Compound Name: 1,1-dichlorobutadiene-l,3
CAS Registry Number: finfii-nfi-9
M.W.= 122.98
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /M-lh -Is
Neutral .Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -1,
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant . -l.
Reference
810
3.8
2.67
INERT
INERT
-10
(E) 1 X 10
NER
kRO -2/ 7
2/klQ 1 X 10
£.
r-q,r f UWv:
Calc
CC-Kow
-
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
121
-------
91
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
C1-C-CH=C=CH2
Cl
Compound Name: trichloromethylallene
CAS Registry Number:
M.W.= 158.43
34819-62-0
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/ Oxygen
Log (Occanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant . '^'^
Neutral Hydrolysis Rate
Constant (hr"1)
Reference
Microbial Degradation
(ml cell~ihr~J-)
660
5.0
2.48
2 X 10
-8
Rate Constant , , __,.-!,. -1. (E) 1 X lo"10
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec
Overall Degradation
Rate Constant ,, -i.
(hr )
INERT
Calc
CC-Kow
EA-CF
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
122
-------
92
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
C1-C-CH2-OCH
Cl
Compound Name: 4,4,4-trichlorobutyne-l
CAS Registry Number: 83682-43-3 (NR)
M.W.= 157.42
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /M-lh -!•>
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M"1sec
Overall Degradation
Rate Constant ,. -l.
(hr )
Reterence
3.7 y in
4.9
2.16
2 X 10~8
(E)l X 10"10
INERT
r_q..,. f Kn,v
Calc
CC-Kov.-
EA-CF
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
123
-------
93
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
XC=C-CH=CH2
Compound Name: i ; i; a-triehlorohiitarHpnp-l, 3
CAS Registry Number: 2852-07-5
M.W.= 157.42
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular '.\eight/Oxygen
Leg (Octanol/V.'ater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -l~l
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . . ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Cons.tant
(M
Overall Degradation
Rate Constant ,, -l.
(hr )
'
Reference
41
4.9
3.97
INERT
INERT
(E) 1 X ID'10
kRO - 2/ 7
2/k, 1 x 10
in
2
r-
-------
94
EPA CONTRACT 63-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH2=C=C-CH3
Compound Name: 3~chlorobutadiene-l, 2
CAS Registry Number: 34581-41-4
M.W.= 88.54
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant -,-,-lu -1%
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(if1 sec" )
Overall Degradation
Rate Constant ,, -1N
(hr )
Reference
5.4 X 103
2.8
1.78
INERT
INERT
-10
(E) l X 10
INERT
P-dv f If r>u-
Calc
CC-Kow
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
125
-------
95
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: chloroprene
CAS Registry Number:
(see#13)
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/Water Partitior
Coefficient)
Alkaline Hydrolysis Rate
Constant '-'-"^
Neutral Hydrolysis Rate
Constant
Microbial Degradation
Rate Constant
-1,. -1,
(ml cell Ahr
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant , -i.
(E)
.p-c;,v f
Calc
CC-KOV.
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
126
-------
96
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
C1-CH=C=CH-CH3
Compound Name: l-chlorobutadigng-l.2
CAS Registry Number: 627-23-6
M.W.= 88.54
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxvgen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . . ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
Of1 sec" )
Overall Degradation
Rate Constant ,. -i.
(hr )
Reterence
.39 X 103
2.8
1.91
INERT
INERT
(E) l X 1(>"10
INERT
r-^if f Vr>"-
Calc
CC-Kow
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
127
-------
97
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
C1-C=C-CH2-CH3
Compound Name: 1-chlorobutyne-l
CAS Registry Number: 62981-74-2
M.W.= 88.54
Paramecers:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /M-l|. -1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant
(ml cell~1hr"1)
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -i.
Reference
4
2 Ft V TO
2.8
1.15
INERT
INERT
-10
(E) 1 X 10
INERT
r-Q»' f Von-
Calc
CC-Kow
a
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
128
-------
98
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH=C=CH-CH2-C1
Compound Name: 1,4-dichlorobutadiene-l,2
CAS Registry Number: 83682-44-4 (NR)
M.W.= 123
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant "~1"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant •,•,-!,_ -lx
(ml cell hr )
Photolysis Pate Constant
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant , -i.
Reference
16000
3.8
1.47
INERT
4 X 10~4
(E) i x io"10
INERT
Calc
CC-Kov.-
EA-AC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
129
-------
99
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl-CsC-CH2-CH2-Cl
Compound Name: 1,4-dicfalorobutyne-l
CAS Registry Number: 83682-45-5 (MR)
M.W.= 122.98
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Mo lecular V.'e igh t /Oxv gen
Leg (Octanol/water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , . ,,-1. -Is
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Cons tan-; ,. -i.
(hr )
Reference
7.2 X 104
3.8
0.86
8 X ID*4
-10
(E)L X 10
INERT
p-c;,,- f fc-n,..-
Calc
CC-Ko'.v
EA-EtCl
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
130
-------
100
(168)
EPA CONTRACT 63-03-2981 C1-CH=CH-CH=CH-Q
WORK ASSIGNMENT NO. 13
Compound Name: L4-dichlorobutadiene-l,3
CAS Registry Number: 3588-12-3(E,E);3588-13-4(E,Z),3588-11-2(Z,Z);2984-42-l
Parameters:
Rererence
Water Solubility (ppm)
Vapor Pressure (torr)
•lolecular Weight /Oxygen
Lc;4 (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hvdrolvsis Rate
3.5 X 10
Constant
(hr""1)
3.8
Microbial Degradation
Rate Constant . , ,,-1. -1,
(ml cell hr ]
Photolysis Pate Constant
(hr"1) kRO
Oxidation Rute Constant
(M~1sec" )
Overall Degradation
Rate Constant ,. -i.
(hr )
p-c;..,. F k'rv"
Calc
2.07
INERT
INERT
(E) 1 X 10"10
=2/ 7
2/klQ^ 1 X 10
CC-Ko-A
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
131
-------
101
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
Cl
Cl
"C=C=CH-CH2-C1
Compound Name: 1.1.4-trichlorobutadiene-l, 2
CAS Registry Number:
M.W.= 157.42
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant in-lu -l-i
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^ce Constant
(M~1sec" )
Overall Degradation
Rate Constant , ,-i.
Reference
3
21 vin
4.9
2.38
INERT
4 X lo"4
(E) 1 X 10~10
INERT
p-
-------
102
EPA CONTRACT 68-03-29SI
WORK ASSIGNMENT NO. 13
C1-C=C-CH2-CH
.Cl
'a
Compound Name: 1.4.4-trichlorobutvne-l
CAS Registry Number: 83682-46-6 (NR)
M.W.= 157.42
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octariol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~-'-)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1, -lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Riite Constant
(M~1sec~
Overall Degradation
Rate Constant , -i.
Reference
4.3 X 10
4.9
1.17
1 X 10"7
(E) 1 X 10~10
INERT
r-^-\- f vw
Calc
CC-Kow
EA-MC
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
133
-------
EPA CONTRACT 6S-03-2981
WORK ASSIGNMENT NO. 13
103
Cl
\
£=CH-CH=CH-C1
Cl
Compound Name:
-trioh1nrr>hutari-ipnp-l 3
CAS Registry Number: 2984-41-0
M.W.= 157.42
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
710
(ml cell ""hr
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant , -i
4.9
2.82
INERT
INERT
Microbial Degradation
Rate Constant ,_, __,--!. -1. (E) 1 X 10
X 10
p-c;u- F k'nu-
Calc
CC-KOW
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
134
-------
104
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1C1
C1-C-C=C=C
ci
Compound Name: oerchlorobutadiene-1. 2
CAS Registry Number:
M.W.= 260.74
56827-79-3
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octar.ol/'Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /u-lh -1\
Neutral Hydrolysis Rate
Constant "
Reference
Microbial Degradation
Rate Constant . , ,,-1, -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M"1sec
Overall Degradation
Rate Constant . -l.
25
8.1
4.38
INERT
2 X 10
(E) 3 X 10"12
INERT
Calc
CC-Kow
EA-CF
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
135
-------
105
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
Cl-C-C-CsC-Cl
ci ci
Compound Name: r»prrh1orohu1-vnp-T
CAS Registry Number: 83682-47-7 (NR)
M.W.= 260.74
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Log (Octanol/Wacer Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr )
730
(ml cell -""hr
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M"1sec"
Overall Degradation
Rate Constant . -l.
8.1
3.01
INERT
2 X 10
-8
Microbial Degradation -10
Rate Constant ,.__, __„,-!,_ -lx (E) 1 X 10
INERT
f tfl-Hf
Calc
CC-Kow
EA-CF
E-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
136
-------
106
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl
\ \ \ /
xc=c-c=c
Cl Cl
Compound Name: pernhlorobutadiene-l,. 3 (same as 67)
CAS Registrv Number: 87-68-3
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/0:-:ygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant ,,-lu -Is
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ... -i.
(hr )
(E)
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
137
-------
107
EPA CONTRACT 6S-03-29S1
WORK ASSIGNMENT NO. 13
CH:
CH
CH2=C-CH2-CH2-C=CH2
Compound Name: 21 s-ri-imethyl -1,5-hexadiene
CAS Registry Number: 627-58-7
M.W.= 110.22
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/l.'ater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant
-1. -
. , ,,-. -x
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~1sec" ]
Overall Degradation
Rate Constant ,. -i.
(hr -1)
Boiling Point (°C)
Kererence
62
10.8/25°C
3.4
3.66
INERT
INERT
(E) 1 X 10"10
NER
kR°2/klo =6/2 X 104
*)
134
f- <5ir f tfniv
C-KLH
Caic
CC-Kow
oox
Weast 1973
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
138
-------
108
CH?
CH
EPA CONTRACT 68-03-2931
WORK ASSIGNMENT NO. 13
C1-CH=C-CH2-CH2-C=CH-C1
Compound Name: 1.6-dichloro-2.5-dimethvlhexadiene -1, 5
CAS Registry Number: 83682-48-8 (NR)
M.W.= 179.10
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxvgen
Leg (Octanol/Water Partition
Coef Lr icient)
Alkaline Hydrolysis Rate
Constant ~^~1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1, -lv
(ml cell hr )
Photolysis Fate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -l.
(hr )
Reference
46
5.6
3.97
INERT
INERT
-10
(E) 1-X 10
NER
RO =6/ 4
2/kx 2 X 10
2
Calc
CC-Kow
c-ox
These data were estimated for use in a preliminary-
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
139
-------
109
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH? CH?
I ^ I ^
CH2=C-CH-CH-C=CH2
Cl Cl
Compound Name: 3,4?Hlchloro-2,5-dimethvlhexadiene-lr 5
CAS Registry Number: 83682-49-9 (NR) ;
M.W.= 179.10
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular We igh t/0:-;y gen
Leg (Octanol/Wacer Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -i-l-l\
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , . ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -i.
Reference
210
5.6
3.36
4 X 10
(E) 1 X 10"4
NER
kRO =6/ 4
2/k]_ 2 X 10
9
PC1 . £ T"
™ V*i T K O"
Calc
CC-Ko-.v
EA-AC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
140
-------
no
EPA CONTRACT 68-03-2931
WORK ASSIGNMENT NO. 13
CH, Cl Cl CH7
I3 I I I 3
CHo=C-C-C- C=CH
L \ \
Cl Cl
Compound Name: 2,5-dimethyl-3,3,4,4-tetrachlorohexadiene-l,5
CAS Registry Number: 83682-50-2 (NR)
M.W.= 247.98
Parameters:
'Water Solubility (ppm)
'Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Occanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /v-lh -!•>
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant -,-,-1, -1
(ml cell hr
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~ ;
Overall Degradation
Rate Constant . -i.
Reference
16
7.7
4.54
INERT
1 X 10~?
-12
(E) 3 X 16
NER
fcao =4/ 4
2/k1() 2 X 10
2
p-q-.v P ic-rv-.r
Calc
CC-KOV.
EA-MC
c-ox
These data were estimated for use in a preliminary-
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
CNR) New Registry Number
141
-------
Ill
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT XO. 13
CH2C1 CH2C1
CH2=C-CH2-CH2-(>CH2
Compound Name : 2. 5-bjlS (<-.h1 nr-nmo-t-hyl )hQ-yg<-H on 0-1
CAS Registry Number: 83682-51-3 (NR)
M.W.= 179.10
Pai'ameters:
ater Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Lea (Octanol/water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~1~^'
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . . ,,-1, -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec
Overall Degradation
Rate Constant . -i.
Preference
420
5.6
3.08
NER
4 X ID*4
<*> i x lo'10
NER
kRO = 5/ 4
2/k]. 2 X 10
V
r- q..- f vmv
Calc
CC-Kow
EA-AC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
142
-------
112
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CHoCl CH9C1
i z i z
CH?=C-CH-CH-C=CH9
^11 L
Cl Cl
Compound Name:
2, 5-bis (chloromethyl)-3, 4-dichlorohexadiene-l. 5
CAS Registry Number:
M.W.= 247.98
83682-52-4 (NR)
Parameters :
water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Leg (Octanol/V.'ater Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -1.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M"1sec"
Overall Degradation
Race Constant ,, -K
(hr )
Reference
3
1.2 X 10
7.7
2.78
4 X 10
-10
(E) 1 X 10
NER
•RO = 4/ 4
2/k! 2 X 10
2
Calc
CC-Kow
EA-AC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number.
143
-------
113
EPA CONTRACT 58-03-2981
WORK ASSIGNMENT NO. 13
Cl-HoC Cl Cl CHoCl
I I I I L
CH2=C - C - C - C=CH2
Cl Cl
Compound Name:2,5-bis (chloromethyl)-3.3.4.4-tetrachlorohexadiene-l, 5
CAS Registry Number: 83682-53-5 (NR)
M.W.= 316.86
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , .. ,,-lu -1\
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -ix
(hr )
Reference
9.9
3.96
INERT
4 X 10~4
(E) 3 X 10"12
NER
0 =2/ 4
2/kj^ 2 X 10
2
Calc
CC-Kow
EA-ACL
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
144
-------
114
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH? CH,
I ^ | 3
CH2=C-CH=CH-C=CH2
Compound Name: 2r.5-dimethvlhexatriene-lr 3r 5
CAS Registry Number: 4916-63-6;41233-74-3(E);49839-76-1(Z)
M.W.= 108.20
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , ,,-1, -1\
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M~1sec
240
Overall Degradation
Rate Constant ( -:
Boiling Point (°C)
Reference
f_ vn\<
6.2/25°C
3.4
3.11
INERT
INERT
(E) 3 X lo"12
R°2/klo - 26°P/ W
2
145747
C-Lyman
Calc
CC-Kow
C-°X/E-NM-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
145
-------
115
CH3 CH3
EPA CONTRACT 6S-03-2981 | |
WORK ASSIGNMENT NO. 13 C1-CH=C-CH=CH-C=CH-C1
Compound Name: 2.5-dimethvl-l.6-dichloro-hexatriene-l.3.5
CAS Registry Number: 83682-54-6 (NR) '
M.W.= 177.08
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Gctanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -1,
(ml cell hr ,
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -l.
Reference
150
5.5
3.42
INERT
IfrERT
(E) 3 X 10"12
k
RO =2600/2 107
2/klQ X 10
2
Calc
CC-Kow
c-ox/
E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
146
-------
116
CHoCl CHoCl
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2=C-C=C-C=CH
Cl Cl
Compound Name: 2. 5^-bis (phi nrnmgthyl )-3 , 4-dir-Mornhp-yatripnp-l , 3, S
CAS Registry Number: 83682-55-7 (NR)
M.W.= 245.96
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/ Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant h"1
Microbial Degradation
Rate Constant . , ,,-1, -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Cpns.tant
(M"1sec )
Overall Degradation
Rate Constant -i.
Recerence
2.0 x 10
7.7
2.58
NER
-4
4 X 10
(E) 3 X 10
9
r- «;....- f irn-.-
Calc
CC-Ko-.'.
EA-AC1
c-ox/
E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
147
-------
117
118
CHoCl CHoCl
L
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2=C-CH=CH-C=CH2
Compound Name: 2, 5-higQhlnrnmpthyl 1-hpyatripnp-l, 3, 5
CAS Registry Number: 83682-56-8 (NR)
M.W.= 177.08
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~*~^
Neutral Hydrolysis Rate
Constant (hr"1)
(ml cell Ahr
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec
Overall Degradation
Rate Constant ,, -i.
(hr )
1.6 X 10"
5.5
2.53
NER
4 X 10
-4
Microbial Degradation
Rate Constant , , _.,,-U -1. . (E)3 X 10
=2600
100
2 X 10
f Vn\v
Calc
CC-KOV.
EA-ACl
C-OX/
E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
148
-------
119
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C12-HC Cl Cl CH-C12
CH2=C-C=C-C=CH2
Compound Name:2,5-bis(dichloromethvl)-3.4-dichlorohexatriene-l.3. 5
CAS Registry Number: 83682-75-9 (NR)
M.W.= 314.9
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '-^"1
Rererence
Neutral Hydrolysis Rate
(hr"1)
Constant
Microbial Degradation
Rate Constant . , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -i.
(hr )
450
2.9
NER
1 X 10~?
(E)3 X ID*12
RO = 2600 /
") f\r 9 Y 1 T
7X
r-=;i>- f vou-
Calc
CC-Kow
EA-MC
C"°X/E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
149
-------
120
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
ClrC Cl Cl C-C13
^ I I I I •>
CH2=C-C=C-C=CH2
Compound Name: 2,5-bis(trichloromethylj-S,4-dichlorohexatriene-l,3,5
CAS Registry Number: 83682-58-0 (NR)
M.W.= 383.7
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg'(Octanol/Water Partition
Coef f icient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
(ml cell~1hr~1)
Rate Constant
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M"1sec"
Overall Degradation
Rate Constant ,. -i.
(hr )
21
12.0
4.60
INERT
-8
2 X 10
-12
(E) 3 X 10
kRO , . ^UU/2 X 10
2/kio2
r-qit- f K'nu-
Calc
CC-Ko-.v
EA-CF
C-°X/E-NM-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
150
-------
121
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2-CH3
CH3-CH2 CH2-CH3
Compound Name: 1,3,5-triethylbenzene
CAS Registry Number: 102-25-0
M.W.= 162.30
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (jT1hr-1)
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
Rate Constant
-1. -
, , , ,-. x
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -lx
(hr ;
Boiling Point (°C)
0.5
1.46 x 10~1/25°C
5.1
5.75
INERT
INERT
(E) 1 X 10"10
NER
INERT
216
p-qw f Vow
Jaber and Irwin (1983)
Calc
CC-Kow
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
151
-------
122
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2-CH2-C1
C1-CH2-CH2 CH2-CH2-C1
Compound Name: 1.3.5-tris(chloroethvl)benzene
CAS Registry Number: 18226-46-5 ;
M.W.= 165.62
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^"^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-lu -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec" )
Overall Degradation
Rate Constant ,. -].
(hr )
7 "if 1O
8.3
5.81
INERT
(E)3 X 10~12
INERT
r-
-------
123
CHrCH-Clo
i ^ t-
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C12-CH-CH2 " CH2-CH-C12
Compound Name: 1.3.5-tris(2.2-dichloroethyl) benzene
CAS Registry Number: 83682-59-1 (NR)
M.W.= 368.94
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -1N
(ml cell hr )
Photolysis Pate Constant
(hr*1)
Oxidation R&te Constant
(if sec )
Overall Degradation
Rate Constant ... -l.
(hr )
Reference
10
11.5
6.73
i x io""7
(E)3 X IO"12
INERT
P-Su> f Vow
Calc
CC-Kow
EA-MC
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
CNR.) New Registry .Number
153
-------
•124
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2-C-C13
circ-cH2 eH2-c-ci3
Compound Name: l,3,5-tris(2,2,2-trichloroethyl) benzene
CAS Registry Number: 83682-60-4 (NR)
M.W.= 472.26
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,. -i.
(hr ;
Reference
7 X 10~3
14.8
7.91
-3
2 X 10
(E) 3 X 10~12
INERT
p-«5tu -f Vn\v
Calc
CC-Kow
EA-CF
C-OX
(NR) New Registry Number
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
154
-------
125
(155)
(193)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH2-CH-CH-CH2-C1
Compound Name: i. 2.3.4-tetrachlorobutane
CAS Registry Number: 3405-32-1;52134-24-4(R,R)28507-96-2(R,S)
M.W; = 195.9
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1, -1»
(ml cell hr )
Photolysis Pate Constant
(hr=1)
Oxidation Rtute Constant
(M"1sec~
Overall Degradation
Rate Constant ,, -1N
(hr ;
J. . O A -LU
6.1
2.54
-5
8 X 10
(E) 1 X 10"10
NER
INERT
r- <5w f Vnu-
Calc
CC-Kow
EA-1P61
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
155
-------
126
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
C1-CH2-CH-CH-CH
Compound Name: lf1.2.3.4-pentachlorobutane
CAS Registry Number: 27303-96-4(R,R);27303-97-5(R,S). 77753-24-3
M.W.= 230.34
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant
Reference
,. -.
(hr )
Boiling Point (°C)
480
2.13 x 10~1/25°C
7.2
3.13
8 X 10
(E) 1 X 10"10
NER
INERT
95.511
l-<- <3>v -f Vow
C-Lyman
Calc
CC-Kow
EA-1PC1
c-ox
Weast (.1973).
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
156
-------
127
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl;Cl
\H-C-CH-CH2-C1
Cl Cl
Compound Name: Irlr2r2.3.4 — hexachlorobutane
CAS Registry Number: 9431-5*-s
M.W.= 264.78
Parameters :
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -l'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . . ,,-1. -lv
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rtite Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -l.
(hr )
Reference
130
8.3
3.72
8 X 10~5
(E)3 X 10"12
NER
INERT
r-
-------
128
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl
\ I I /
CH-CH-C-CH
Cl Cl \1
Compound Name: 1,1,2,2, 3,4, 4-hppfao^lcvrnbutane
CAS Registry Number: 34
-------
129
EPA CONTRACT- 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl
\ III
CH-C-CH-C-C1
/ I I
Cl Cl Cl
Compound Name: octachlorobutang
CAS Registry Number: 32694-76-1 (1,1,1,2,3,3,4,4)
M.W.= 333.66
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1. -1*
(ml cell hr )
Photolysis Pate Constant
(hr=1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant
Reference
,, -.
(hr )
3
10.4
5.29
8 X 10"6
— 1 9
(Efe X 10 12
NER
T1TORT
C-cZm f Vn\v
Calc
CC-Kow
EA-1PC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
159
-------
130
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl
III/
Cl-C- C-C-CH
i i i \
Cl Cl Cl Cl
Compound Name: nonachlorobutane
CAS Registry Number: 21483-62-5 (1,1,1,2,2,3,3,4,4)
M.W.= 368.1
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec" :
Overall Degradation
Rate Constant
Reference
,, -N
(hr )
SOLID
1
11.5
5.88
1 X 10~8
(E) 3 X 10
NER
INERT
p_ qw f Vnvi
Calc
CC-Kow
EA-MC
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
160
-------
131
U85
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: ri^ra
CAS Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ... -1,
(hr )
(E)
f Tfnu-
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
161
-------
132
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
Compound Name: l.2-dichloro-l.5-octadiene
CAS. Registry Number:
M.W.= 179.10
83682-61-5 (NR)
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight /Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^-'1
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
(ml cell~1hr"1)
Rate Constant
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M~1sec" )
Overall Degradation
Rate Constant ,, -IN
(hr )
140
5.6
3.52
INERT
INERT
-10
(E)1 X 10
NER
INERT
r-
-------
133
Cl (JTC1
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: i.2.3-trichloroctane
CAS Registry Number: 85269-46-1 (NR)
M.W.= 217.58
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure
(torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,, -lx
(hr )
50
6.8
4.02
8 X 10~5
(E)l X ID*10
NER
INERT
p_qw f ifnw
Calc
CC-Kow
EA-1PC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
CNR) New Registry Number
163
-------
134
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CHo-CHo
\ * \ *
CHo=CH-C — C-CH=CH
L \ i
Cl Cl
Compound Name: 1(2-t»rh1oro-lr 2-divinylcyclohutanp
§3817-64-Q(cis)
_.„..._,., _, . 3817-63-9(trans)
M.W.= 177.08
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg '(Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -l'1
Neutral Hydrolysis Rate
Constant (hr )
210
(ml cell
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ... -i.
5.5
3.35
4 X 10
-4
Microbial Degradation
Rate Constant ,_., __ „,-!,_ -lx (E) 1 X 10
NER
INERT
f Vnm
Calc
CC-Kow
EA-AC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
164
-------
135
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CHo-CHo
I L I L
CH2=CH-CH - CH-CH=CH2
Compound Name: 1 . 2-Hi v j nvl
16177-46-1(cis)
CAS Registry Number: 2422-85-7; 6553-48-6(trans)
M.W.= 108.2
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /.j-lt.—-!^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Reference
Rate Constant
(ml cell~1hr~1)
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -1N
(hr )
110
3.4
3.41
INERT
INERT
-10
(E) 1 X 10
NER
INERT
r-
-------
136
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CHo-CH-CH-CH-CH-CH
i^i i I
Cl Cl Cl Cl
Compound Name: 1| 2-hiafl, a-riighlOT-oathyl")
CAS Registry Number: 83682-62-6 (NR)
M.W.= 250.0
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (iT1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-!.. -1-.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -iv
(hr )
Reference
37
7.8
4.19
8 X 10"5
(E)3 X 10"12
NER
INERT
r- <3u; -F Vn\v
Calc
CC-Kow
EA-1PC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
CNR) New Registry Number
166
-------
137
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH=CH-
Compound Name: 4-vinvl-l-cvclohexene
CAS. Registry Number: 1QO-4O-3
M.W.= 108.20
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-'1
Neutral Hydrolysis Rate
Constant (hr""1)
Microbial Degradation
Rate Constant , , ,,-lu -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant .... -lx
(hr )
Boiling Point (°C)
Reference
95
10/20°C
364/20°C
3.4
3.48
INERT
INERT
(E)l X 10"10
NER
i^a/k. = 7/i x l°4
2
129
P-<5w -F tfnw
C-KLH
Varushchenko (1974)
Calc
CC-Kow
c-ox
Varushchenko (1974)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
167
-------
•138
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH=CH-
Compound Name: 4-vinvl-l.2-dichlorocvclohexane
CAS Registry Number: 45803-84-7
M.W.= 179.1
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec~ )
Overall Degradation
Rate Constant
,. -*
(hr ;
Reference
46
5.6
3.97
8 X 10"5
(E) 1 X 10"10
NER
INERT
p- ejui -F Vr>\v
Calc
CC-Kow :
EA-1PC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
168
-------
139
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 4- (1.2->» r-hl r»T-og.t-hy1 )-1 ; 3-rii rhl n-rnoyol
CAS Registry Number: 51962-63-1
M.W.= 250.0
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant n-l- -K
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ... -ix
(hr ;
Reference
17
7.8
4.50
*
-5
8 X 10
— 1 2
3 X 10
NER
INERT
<--c;w f Vnw
Calc
CC-Kow
EA-1PC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
169
-------
140
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl CH=CH2
Cl
Compound Name: 11 4-dichloro-4-vinylgyglQhexene-l
CAS Registry Number: 65122-21-6
M.W.= 177.08
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^-1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
(ml cell~1hr~1)
Rate Constant
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -ix
(hr )
Reference
230
5.5
3.32
4 X 10~4
-10
(E) 1 X 10
NER
\0n, = 37 4
2/klQ 1 X 10
Oj
P— <3\u f Kn\v
Calc
CC-Kow
EA-AC1
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
170
-------
141
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 1.4-dichloro-4(l-chloroetheny]}-cvclQhexene-l
CAS Registry Number: 83682-63-7 (NR)
M.V. = 211.2
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr~1)
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , , -, •,-!,_ -1N
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant
,, -.
(hr )
Reference
67
6.6
3.89
4 X ID*5
(E) 1 X ID'10
NER
Vl^' 3/i x io4
2
p- CM. -P Ifrnv
Calc
CC-Kow
EA-1PC1
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
171
-------
142
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
C=CH
2
Cl
Compound Name: 2-chln.ro-4-(l-chlorovln.vl'lcvclohexene-l
CAS Registry Number: 13547-07-A
M.W.= 177.0
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -1»
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -j.
(hr ;
Reference
i nn
5.5
3.65
INERT
INERT
(E) 1 X 10~10
NER
) = 7/ 4
2/k! 1 X 10
2
Calc
CC-Kow
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
172
-------
143
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
Cl-CH2-\-T)-Cl
Gl
Compound Name: 1,2>4-trichloro-4-(l>l,2-trichloroethyl)cyclohexane
CAS. Registry Number: 83682-64-8 (NR)
M.W.= 318.80
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (jT1hr-1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-!,_ -1»
(ml cell hr )
Photolysis Pate Constant
Reference
Oxidation R&te Constant
(M~1sec"
Overall Degradation
Race Constant
,. -.
(hr )
4
10.0
5.20
8 X ID*5
3 X 10"9
NER
INERT
f— fiw -f Vnvi
Calc
CC-Kow
EA-1PC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
173
-------
144
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
Cl
Compound Name: 1.5-dichlorocyclooctadlene-l.4
CAS. Registry Number: 83682-65-9 (NR)
M.W.= 177.08
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M sec )
Overall Degradation
Rate Constant ,, -ix
(hr )
Reference
200
5.5
3.39
INERT
INERT
.L A A, \J
NER
INERT
p_ qw f vnw
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
174
-------
145
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH
C1-CH2-CH-CH=CH2
Compound Name: 3-hydroxy-4-chlorobutene-l
CAS. Registry Number: 671-56-7
M.W.= 106.56
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant . . ,,-!,_ -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Race Constant ,. -ix
(hr )
8.5 X 105
3.3
-0.19
8 X 10~5
(E)3 X 10"9
INERT
C- ti\v f Vnw
Calc
CC-Kow
EA-EtCl
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
175
-------
"146
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH Cl
CH2-CH-CH=CH2
Compound Name: 4-hvdroxv-3-chlorobutene-l
CAS. Registry Number: 75455-41-3
M.W.= 106.56
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr*1)
Microbial Degradation
Rate Constant . , , ,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M~1sec"
Overall Degradation
Rate Constant ,,_ -ix
(hr )
Reference
5
8.5 X 10
3.3
-0.19
-5
4 X 10
(E) 3 x 10*
NER
INERT
ri-<5\u f Vn\v
Calc
CC-Kow
EA-ACL
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
176
-------
147
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH OH
iH9-CH-CH=CH<
Compound Name: 3.4-dihvdroxvbutene-l
CAS. Registry Number: 497-06-3
M.W.= 88.12
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , , ,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ,, -1N
(hr )
Reference
6
1.6 X 10
2.8
-0.51
INERT
INERT
(E) 3 X 10"9
NER
INERT
r-
-------
148'
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
I
(CH2=CH-CH-CH2-)2-0
Compound Name: bis(2-chlorobut-3-envl)ether
CAS Registry Number: 83682-66-0 (NR)
M.W.= 195.10
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant -l'1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , , ,-1. -1,
(ml cell hr ]
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant .. -ix
(hr ; .
Reference
1.3 X 10
6.1
1.73
-4
4 X 10
(E) 1 x 10~10
NER
INERT
P-Sw -f Vnw
Calc
CC-Kow
EA-AC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
178
-------
149
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH
Compound Name: bis/2-hyriT-mcvbu-^-3-envllether
CAS Registry Number: 83682-67-1 (NR)
M.W.= 158.22
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-lu -1\
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M sec )
Overall Degradation
Rate Constant , -i.
(hr )
Reference
9.0 X 105
4.9
-0.05
INERT
INERT
3 X 10~9
NER
f -\-rrmm
Calc
CC-Kow
'
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
179
-------
150
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CFfo-Cl
I *•
CCH2=CH-CH-)2-0
Compound Name: bis(l-chloromet.hylprop-2-envl)ether
CAS. Registry Number: 397O-20-5
M.W.= 171.08
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -lv
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R«ite Constant
(M sec )
Overall Degradation
Rate Constant ... -l,
(hr ;
Reference
9.0 X 10
5.3
0.96
8 X 10
1 X 10"10
NER
INERT
r- C!,,; f Vrmi
Calc
CC-Kow
EA-EtCl
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
180
-------
151
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH9-OH
I L
(CH2=CH-CH-)2-0
Compound Name: hi g/1 -hyriyrtvynna-t-hylpTnp-9-onyl
83682-68-2 (NR)
CAS. Registry Number:
M.W.= 158.22
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , •,,-!,. ~1\
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -K
(hr ;
3.9 X 109
4.9
-0~S4* •• j
'"*•'• \ t
INERT
INERT
(E) i x io"10
NER
INERT
n-ejw F Vn\v
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
181
-------
152
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
I
C1-CH2-C=CH-CH2-C1
Compound Name: 1 2,4-trichlorobutene-2
CAS Registry Number: 2431-54-1; 55994-10-0 (Z)
M.W.= 159.44
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -1.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&.te Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -K
(hr ;
O.I A J.U
0.94/25°C
5.0
2.16
4 X 10~
CE) 1 X 10"10
NER
•W^mo4
9.
C— Rm f Vrmi
C-Lyman
Calc
CC-Kow
EA-ACO.
c-ox
Boiling Point (°C)
67-69J
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
182
-------
153
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
\
Cl
CH-CH=CH-CH2-C1
Compound Name: 1.1.4-trichlorobutene-2
CAS Registry Number: 41601-59-6; 57808-36-3 (E)
M.W.= 159.44
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&.te Constant
(M sec )
Overall Degradation
Rate Constant ,. -l.
(hr )
&.\J A J.U
5.0
2.04
4 X 10"4
(E) 1 X 10"10
NER
Vklo= 2/i x io4
°2
C-
-------
154
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 1,4-dichlorobutane
CAS. Registry Number: 110-56-5
M.W.= 127.02
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , , ,,-1. -ls
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -l.
(hr ;
Boiling Point (°C)
*.\v
C-KLH
Dreisbach (1961)
Calc
CC-Kow •
EA-EtCl
c-ox
Weast (.1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
184
-------
155
(193)
(125)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
a-CH2-CH-CH-CH2-Cl
Compound Name: l, 2,3, 4-tetrachlorobutane (see#125)
CAS Registry Number:
M.W.= 195.9
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant ~
Microbial Degradation
Rate Constant , . ,,-!,_ -1*
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -l.
(E)
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
185
-------
156
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
.Cl
\
/
Cl
CH-CH2-CH2-CH
\
Cl
Compound Name: i i 4,4-tetrachlorobutane
CAS Registry Number:
M.W.= 195.9
-33455-24-2
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . . ,,-1, -1«
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M sec~
Overall Degradation
Rate Constant . -i.
Reference
730
6.1
2.90
INERT
1 X 10~7
— 10
(E) 1 X 10
TTTPRT
r-
-------
157
(194)
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH2-;C-C- CH2-C1
Cl Cl
Compound Name: l.a,2,3.3.4~hexaclilorobutane
CAS Registry Number: 1573-57-5
M.W.= 264.78
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -1*
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M"1sec"
Overall Degradation
Rate Constant (, -i.
Reference
130
8.3
3.72
8 X 10~
(E) 3 X 10*12
NER
INERT
P-RTO f Vrnv
Calc
CC-Kow
EA-EtCl
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
187
-------
158
195
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-C-CH2-CH2-C-C1
ci ci
Compound Name: 1.1.1.4.4.4-hexachlo-pohutang
CAS Registry Number:
M.W.= 264.8
7SLA58-5A-1
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , , ,-1. -lv
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant (. -i.
Reference
30
8.3
4.30
2 X 10~8
(£) 3 X 10
Calc
CC-Kow
EA-CF
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
188
-------
159
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl
\ \ \ /
CH- c - c - at
/ i i \
Cl Cl Cl Cl
Compound Name: 1133334 AT.
CAS Registry Number: 20338-26-5
M.W.= 333.66
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (jT1hr'1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , •,,-!. -1N
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M"1sec"
Reference
Overall Degradation
Rate Constant ., -l
Melting Point (°C)
8
,.- —
10.4
4.90
1 X 10~?
CE ) o v i n
O A Aw
NER
INERT
81
p— <5,,, -p Vriw
Calc
CC-Kow
EA-MC
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
189
-------
160
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Gl
1 I ' '
C1-C-CH-CH-C-C1
i i
Cl Cl
Compound Name: 1,1,1,2,3,4,4,4>octachlorobutane
CAS. Registry Number: 18791-19-0
M.W.= 333.66
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -i.
(hr )
Reference
1
10.4
5.68
INERT
(E) 3 X 10"12
NER
INERT
P-fi™ f Vow
Calc
CC-Kow
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
190
-------
161
131
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: decachlorobutane
CAS Registry Number:
(see #131")
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant 'l"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-!,_ -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -1N
(hr )
(E)
P— gw f Vrtw
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
191
-------
"162
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
I
C1-CH2-CH-CH2-CH2-C1
Compound Name: 12,4-trichlorobutane
CAS. Registry Number: 1790-22-3
M.¥.= 161.43
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M sec )
Overall Degradation
Fate Constant ... -i.
Reference
3
2.9 X 10
5.0
2.27
8 X 10~4
CE) 1 X 10"10
NER
P—STO -P Tfnw
Calc
CC-Kow
EA-EtCl
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
192
-------
163
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2=CH-CH2-CH2-C1
Compound Name: 4-chlorobutene-l
CAS. Registry Number: 927-73-1
M.W.= 90.56
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . , ,-1. -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ,, -j
.
)
<9,U A J.U
111/25°C
2.8
2.02
8 X 10~4
(E) 3 X 10"9
NTF
INERT
P— fi\v f Vn\v
C-Lyman
Calc
CC-Kow
EA-EtCl
c-ox
Boiling Point C°C)
75
773
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
193
-------
164
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
butadiene
CAS. Registry Number:
(see # 74)
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant . . ,;-!. -1N
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M"1sec~
Overall Degradation
Rate Constant , -i.
(hr )
(E)
f Vnw
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
194
-------
165
196
EPA'CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
Cl-CH=CrC=CH2
Compound Name: 1r2,3-trichlorobutadlene-1.3
CAS Registry Number: 1573-58-6; 53978-04-4(E); 39083-26-6(Z)
M.W.= 157.42
Parameters:
Water Solubility (pptn)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr'1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , . ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -i.
(hr )
Boiling Point (°C)
Reference
1.6 X 10
12.0/25°C
4.9
2.50
INERT
INERT
(E) 1 X 10~10
kR°2/klO= *'1 X 1Q7
2
33-47/126-8756
P- <5u7 f Vn\v
C-Lyman
Calc
CC-Kow
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
195
-------
166
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
CH2=C-C=CH2
Compound Name: 2.3-di^hlnTohni-ariion<»-l. 3
CAS. Registry Number: 1653-19-6
M.W.= 122.98
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant . , ,,-1, -N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -ix
(hr )
Boiling Point (°C)
Reference
1.8 X 103
41.7/25°C
3.8
2.35
INERT
INERT
(E)l X 10"10
kRO 1 2/ 7
98760/41-385
C-Lyman
Calc
CC-Kow
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
196
-------
167
104
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: perchlorobutadiene
CAS Registry Number:
(see #104)
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ... -l.
(hr ;
(E)
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
197
-------
168
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: it4-dlchlorobutadiene (see 98 or 100)
CAS Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -i.
(hr )
(E)
P—glir f Vmv
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
198
-------
169
199
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH=C-C=CH-C1
Compound Name: 1,2,3, 4-tetrachlorobutadiene-l, 3
CAS. Registry Number: ifi37-ai-fi
M.W.= 191.86
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr"1)
Neutral Hydrolysis Rate
Constant (hr )
Reference
Microbial Degradation
(ml cell~ihr~i)
740
0.94/25°C
6.0
2.88
INERT
INERT
Rate Constant ,_, __,,-!,_ -I. (E) 3 v in"12
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M"1sec"
Overall Degradation
Rate Constant ,, -ix
(hr )
Boiling Point (°C)
188760/6710
C-KLH
Calc
CC-Kow
c-ox
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
199
-------
170
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
ci
X
C
-------
171
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
0
C1-C-C1
Compound Name:
phosgene
CAS Registry Number: 75-44-5
M.W.= 98.91
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant 'l"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R<*te Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -l,
(hr )
Gas at room temperature
Reference
Decomposes
121R / an*r
3.1
3 X 10~2
(E) 1 X l(f10
NER
INERT
Toxicoloev Da^ta Bank
Calc
CC-Kow
Estimated value
•
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
201
-------
172
EPA CONTRACT 68-03-2931
WORK ASSIGNMENT NO. 13
Cl 0
Cl-fc <•C - OH
ei
Compound Name: trichloroacetic acid
CAS. Registry Number: 76-03-9
M.W.= 163.38
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr"1)
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rtite Constant
(M~1sec" )
Overall Degradation
Rate Constant ,, -i.
(hr )
Melting Point (°C)
Boiling Point (°C)
Reference
1.95 X 104
0.16/25°C
5.1
1.5
INERT
(E) 1 X 10'10
MT?P
INERT
54-58
196
C-
-------
173
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH2-CH2-OH
Compound Name: ethvlene chlorohvdrin
CAS Registry Number: 107-07-3
M.W.= 80.52
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr"1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rtite Constant
(M sec )
Overall Degradation
Rate Constant ,. -1N
(hr )
Reference
Boiling Point (°C)
soluble in all
proportions
4. 9/20* P
2.5
-0.50
8 X 10~5
(E) 3 X 10~9
NEP
INERT
128.6
Toxicology Data Bank
Toxicology Data Bank
Calc
CC-Kow
EA-EtCl
c-ox
Dean (1979)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
203
-------
174
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
V
'Nci
Compound Name: tetrachloroethvlene oxide
CAS Registry Number: 1665Q-10-5
M.W.= 181.82
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient),
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,. -IN
(hr )
Reference
5.9 X 10
5.7
0.18
-12
(E) 3 X 10
NER
INERT
r— q«i f vc\\\>
Calc
CC-Kow
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
204
-------
175
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
Compound Name:
CAS Registry Number: 16967-79-6
M.W.s 147.38
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr':L)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . . , ,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ... -1N
(hr )
Reference
330
4.6
0.32
— 1 2
-------
176
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
(Cl-CH2-CH2-)2-0
Compound Name: g,B'-dichlorodiethyl ether
CAS Registry Number: 111-44-4
M.W.= 143.02
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '-^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant
-1. -
. , ,,-. -v
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M sec )
Overall Degradation
Rate Constant
,, -.
(hr )
Reference
3.1 X 105
0.7/20*C
4.5
0.34
8 X 10"5
-10
(E) 1 X 10
INERT
Toxicology Data Bank
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
206
-------
177
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
0 0
II M
OH-C-C-OH
Compound Name:
CAS Registry Number: 144-62-7
M.W.= 90.04
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant fM~ lhv>~ 1^
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , n ,,-1, -1,
(ml cell hr ]
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,, -lx
(h.v )
Reference
extremely soluble
2.35 x 10~4/25°C
2.8
-2.22
INERT
INERT
-7
(E' 1 X 10
NER
INERT
Weast (1973)'
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
207
-------
178
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 1.4-dichlorobutene-2
CAS Registry Number: 764-41-0; 1476-11-5 (els'): 110-57-6 (trans')
M.W.= 125.0
Parameters :
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr ).
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M~1sec~ ]
Overall Degradation
Rate Constant ... -l.
(hr )
Boiling Point (°C)
«. *» A J.VJ
cis 3. 93/25°C
trans 3.54/25°C
3.9
1.73
4 X 10~4
(E) 1 X 10"10
NER
R°2/kl ' 3/l X 104
2
cis 152.5^°/22.5;
r-
-------
179
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
I
CH2=CH-CH-CH2-C1
Compound Name: 3.4-.dichlorobutene-l
CAS Registry Number: 760-23-6
M.W.= 125.0
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Constant
(M sec )
Overall Degradation
Rate Constant ,, -lx
(hr )
Boiling Point (°C)
4
3.2 X 10
26.0/25°C
3.9
2.01
A v i n
(E) 1 X 10"10
NTIR
INERT
123
r- <5w f Vn\v
Jaber and Irwin (1983)
Calc
CC-Kow
T? A. Af^T
c-ox
Aldrich
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
209
-------
ISO-
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: perchlorobutadiene-1.3 (see #67")
CAS Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^--1
Neutral Hydrolysis Rate
Constant
Microbial Degradation
Rate Constant , _ , ,-1. -lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
181
Compound Name: perchloropropane
CAS Registry Number:
(see #52)
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -1,.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -l.
(E)
K-OU,
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
211
-------
182
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
I I /
Cl-C - C=C
Cl \1
Compound Name: pT»./»V.1 m.npr.nnyl ono
CAS Registry Number: 1888-71-7
M.W.= 248.73
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1, -1«
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,. -i.
(hr )
Reference
Boiling Point C°C)
22
3.80 x 10~1/25°C
7.8
4.39
INERT
INERT
-12
(E) 3 X 10
NER
INERT
210
P— S«i f Vn\v
C-Lyman
Calc
CC-Kow
C-OX
Hawley (1977)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
212
-------
183
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl
III /
Cl-OC-OC .
Cl Cl
Cl
Compound Name: perchlorobutene-1
CAS. Registry Number: 2482-68-0
M.W.= 331.64
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec"
Overall Degradation
Rate Constant ,. -l.
(hr ;
10.4
5.51
INERT
INERT
(E) 3 X 10~12
•NTPR
INERT
C-
Calc
CC-Kow
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
213
-------
184
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C-C1*
I 5
C1*-C-C-C-C1
D I -
Cl
Compound Name:
-f^hl mm*
CAS Registry Number: 6820-74-2
M.W.= 402.54
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -1»
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R^te Cons tant
(M~1sec"
Overall Degradation
Rate Constant ,. -1N
(nr ;
Reference
0.04
12.6
7.12
INERT
INERT
(E) 3 X 10~12
J1MT7RT
r-
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
185
(60)
(131)
(161)
Compound Name: perchloro-n-butane
CAS Registry Number:
(see #60)
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , , ,-1, -1»
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec"
Overall Degradation
Rate Constant ,, -l.
(hr )
(E)
f Vrmi
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
215
-------
186
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl Cl
Cl-C-C-t-C-Cl
I I
Cl Cl
Compound Name: nprohiorobutenp-2
CAS Registry Number: 3050-42-8
M.W.= 331.64
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~^~^
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , , ,,-1, -lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec" )
Overall Degradation
Rate Constant ,, -ix
(hr )
5 if i n
10.4
6.02
INERT
INERT
(E) 3 X 10"12
NER
klo2 = i x io4
P— STO -f Vrtva
Calc
CC-Kow
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
216
-------
187
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
C1-CH2-CH2-C-CH3
Cl
Compound Name: 1,3,3-trichlorobutane
CAS Registry Number: 15187-71-0
M.W.= 161.46
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec" )
Overall Degradation
Rate Constant ... -l.
(hr )
J. .O A J.U
5.0
2.59
-4
8 X 10
(E) 1 X 10"10
WRR
INKRT
p— q«r -F Kn\v
Calc
CC-Kow
EA-EtCl
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
217
-------
188
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH2-CH-C-CH3
Cl
Compound Name:
1.2.3.3-tetrachlorobutane
CAS. Registry Number: 13138-51-7
M.W.= 195.9
Parameters:
Reference
Water Solubility (ppm) 40°
Vapor Pressure (torr) 1.11/25°C
6 T
Molecular Weight/Oxygen
Leg (Octanol/Water Partition _ ...
Coefficient)
Alkaline Hydrolysis Rate
Constant fM-lhr-lj
Neutral Hydrolysis Rate _g
Constant fhr'1) 8 X 10
Microbial Degradation . . _^Q
Rate Constant -1 -1 1 X 10
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant TMTTPT
(M sec )
Overall Degradation
Rate Constant ,^ -i^
Boiling Point C°C) 9032/55-710
p— CJur -F Vrmi
C-Lyman
Calc
CC-Kow
EA-EtCl
r1— t\y
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
218
-------
189
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH2-C-C-CH3
ci ci
Compound Name: 1 ) 2; ?>) ?tj 3«.pontaph1nrr»htitam
CAS Registry Number: 83293-82-7
M.W.= 230.34
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R<=.te Constant
(M~1sec~
Overall Degradation
Rate Constant ... -1N
(hr )
Reference
110
7.2
3.73
-6
8 X 10
«> i x io-10
NER
INERT
P-<5u; -P Vow
Calc
CC-Kow
EA-EtCl
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
219
-------
190'
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
>-C-C-CH3
Cl- Cl Cl
Compound Name:
1, 1. 2. 2.3. 3-hexachlorobutane
CAS Registry Number: 83682-69-3 (NR)
M.W.= 264.78
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -ix
(hr )
Reference
8.3
4.32
i x io"8
(E) 3 X IO"12
MT?W
INTCRT
P_9W f Vrnv
Calc
CC-Kow
EA-MC
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
220
-------
191
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl p.
Cl-C-C-C-CH*
i i \ ^
Cl Cl Cl
Compound Name: I I I
CAS Registry Number:
m.w.= 299.32
3-hptarhloT-nhntang
83682-70-6 (NR)
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /•,I-1V,,.-1\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , ,,-!,. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ,, -lx
(hr )
Reference
3
9.4
5.30
INERT
-8
1 X 10
~12
(E) 3 X 10
NER
INERT
r- C*V! f tfr>W
Calc
CC-Kow
EA-MC
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
221
-------
192-
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
CH3-f-{-CH3
Cl Cl
Compound Name: 2.2f3.3-tetrachlorobutane
CAS. Re gi s try Numb er: 14499-87-7
M.W.= 195.9
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ,. -1N
(hr )
Reference
88
6.1
3.74
NER
1 X 10~8
(E) 1 X 10~
NER
INERT
r-<3iu f if nw
Calc
CC-Kow
EA-MC
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
222
-------
193
125
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C1-CH2
Cl Cl
-GH-CH-
CH2-C1
Compound Name: lf2.3.4-tetrachlorobutane (see #125)
CAS Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,, -ix
(hr )
(E)
p- gu, f y r>\v
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
223
-------
•194
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH2-C-C-CH2-C1
d ci
Compound Name: 123 3,.?) /U
CAS Registry Number: 1573-57-5
M.W.= 264.78
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr"1)
Neutral Hydrolysis Rate
Constant
(hr"1)
Microbial Degradation
Rate Constant
-1,
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtxte Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -i.
(hr )
130
8.3
3.72
(E)
P— gw -P Vr\\u
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
224
-------
195
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-C-CH2-CH2-C-C1
Cl Cl
Compound Name: lf1, lr 4f 4f 4-hexachlorobutane
CAS. Registry Number: 79458-54-1
M.W.= 265
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , ,,-1, -lv
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant
(M sec )
Overall Degradation
Rate Constant ,, -lx
(nr ;
Reference
30
8.3
4.30
-8
2 X 10
-F Vn\v
Calc
CC-Kow
EA-CF
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
225
-------
196
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH=C-C=CH2
Compound Name: if2,3-trichlorobutadiene (see #165)
CAS Registry Number:
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant
-1, -
, , ,,-, -x
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M"1sec"
Overall Degradation
Rate Constant ,. -i.
(hr )
(E)
Reference
p- gw f Vnv
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
226
-------
197
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
I I /
CH2=C-C=C
xci
Compound Name: 1,1,2,3—tetrachlorobutadiene-1.3
CAS Registry Number: 921-09-5
M.W.191.86
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -1N
(hr )
Reference
210
6.0
3.39
INERT
INERT
(E) 3 X 10~12
^2/^0= /I X 107
r— <5w f Vrmr
Calc
CC-Kow
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
227
-------
198
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl Cl
I I /
C1-C-C-C=CH7
i i *
Cl Cl
Compound Name:
2,3,3,4,4,4-hexachlorobutene-l
CAS Registry Number:
M.W.262.76
83682-71-7 (NR)
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , . ,,-1, -1,
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R<*te Constant
(M sec" )
Overall Degradation
Rate Constant ,. -i.
Reference
14
8.2
4.60
ID'8
(E) 3 X 10~12
NER
INERT
P- <3w -F TTnw
Calc
CC-Kow
EA-MC
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
228
-------
x.99
169
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl Cl
C1-CH=C-C=CH-C1
Compound Name: 1,2,3,4-tetrachlorobutadiene (see #169)
CAS. Registry Number:
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant
Microbial Degradation
Rate Constant , , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M sec )
Overall Degradation
Rate Constant ... -I.
(hr )
(E)
f Vn\V
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
229
-------
200
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
Compound Name:
dichlorodiphenyl polymer
CAS Registry Number: 85269-55-2 (NR)
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M sec )
Overall Degradation
Rate Constant ,. -1.
(E)
f Vnw
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
230
-------
201
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
Compound Name:
polychlorodiphenyl polymers
CAS. Registry Number:
1336-36-3
Parameters:
Reference
Water Solubility (ppra)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , , ,-1. -
(ml cell hr
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -ix
(hr )
(E)
O—Sw f
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
231
-------
202
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH3
C13
Compound Name:
trichlorotoluenes
CAS Registry Number: 98-07-7;7359-72-0(1,2.3)
M.W.195.48
Parameters:
Reference
Water Solubility fpom^ 4
Vapor Pressure (torr) (2,3,6)4.18 x 10~3/20°C
Molecular Weight/Oxygen 6.1
Log (Octanol/Water Partition
Coefficient) 4.94
Alkaline Hydrolysis Rate
Constant (M-l|,,.-l) , INERT
Neutral Hydrolysis Rate
Constant rhr"1) INERT
Microbial Degradation ,Q
Rate Constant . , ,,-l. -1. (E) IX 10~iu
Photolysis Pate Constant NER
(hr"1)
TNKRT
Oxidation Rtite Constant
(M """sec """)
Overall Degradation
Rate Constant /v. -lx
Melting Point (°C) 45-6(2,3,6)
Fel'dman (1973)
Calc
CC-Kow
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
232
-------
203
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
tetrachlorotoluenes
CAS Registry Number: 1006-31-1(1,2.4.5);1006-32-2(1.2.3.4)
M.W.229.92
Parameters:
Reference
Water Solubility (ppm)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant -n-lt. -1\
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M"1sec"
Overall Degradation
Rate Constant , -IN
(hr )
Melting Point (°C)
Boiling Point (°C)
L
5 i 6)3. 61 x 10"2/20°C
7.2
5.66
INERT
INERT
(E) 3 X 10~12
NER
INERT
r~
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH3
Qcl
ci
204
Compound Name :
pentachlorotoluene
CAS. Registry Number:
M.W.264.36
877-11-2
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -1,
(ml cell hr ]
Photolysis Pate Constant
(hr"1)
Oxidation R
-------
205
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH:
Cl
Compound Name: m-chlorotoluene
CAS Registry Number: 108-41-8
M.W.126.59
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^-"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , . ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R
-------
206
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 3,5-dichlorotoluene
CAS Registry Number: 25186-47-4
M.W.161.03
Parameters:
Reference
Water Solubility fppnrt 22
Vapor Pressure (torr) 4.69x10 /25°C
Molecular Weight/Oxygen 5.0
Leg (Octanol/Water Partition
Coefficient) . 4.23
Alkaline Hydrolysis Rate
Constant ^l^-lj " INERT
Neutral Hydrolysis Rate
Constant (hr"1) INERT
Microbial Degradation ,Q
Rate Constant ,ii-l,,-l> (E> X X 10"
Photolysis Pate Constant
(hr"1)
Oxidation R^te Constant NER
(M -"-sec )
Overall Degradation
Rate Constant . -i
Melting Point C& 26
Boiling Point (°C) 201-2
P— SHI f Vow
Jaber and Irwin (1983)
Calc
CC-Kow
Weast (1973).
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
236
-------
207
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
Compound Name:
methyldiphenyl polymer
CAS Registry Number: 78900-95-5
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr"1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , n-lv. ~1\
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -ix
(hr ;
(E)
f Vrm;
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
237
-------
208
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
POLYMER
Compound Name:
chloromethyl diphenyl polymer
CAS. Registry Number:
41376-15-2
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^'1
Neutral Hydrolysis Rate
Constant (hr""1)
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M~1sec~
Overall Degradation
Rate Constant ,, -i.
(hr )
(E)
Y n\v
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
238
-------
209
OH
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CHi
Cl
Compound Name: 4-chloro-3-methylphenol (2-chloro-5-hydroxy-toluene)
CAS. Registry Number: 59-50-7
M.W.= 142.59
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^'1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -]
(ml cell hr
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,, -1N
(hr )
Melting Point (°C)
Boiling Point (°C)
Reference
620
1.16 x 10~2/25°C
4.4
2.84
INERT
INERT
(E) 3 X 10~9
TlO- , = 1 X 104,
/k1Q 1 X lO5
2
66-68
235
p-fiw f Tfow
Jaber and Irwin (1983)
Calc
CC-Kow
C-OX
Weast (1973)
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
239
-------
210
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CHo~CHo
Compound Name:
1,2-diphenyl ethane
CAS Registry Number:
M.W.182.27
103-29-7
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , •,•,-!. -]
(ml cell hr
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"
Overall Degradation
Rate Constant ... -i.
Melting Point (°C)
Boiling Point (°C)
Reference
4.8
3.91 x 10~4/25°C
5.7
4.89
INERT
INERT
(E) 3 X 10~7
INERT
50-53
285/ou/95-6i
C-
-------
211
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
fH-CH2
Cl
Compound Name:
chloro-l,2-diphenyl ethane
CAS. Registry Number: 4714-14-1
M.W.216.5
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr'1)
Neutral Hydrolysis Rate
Constant "
Reference
Microbial Degradation
Rate Constant
-1, -
. , -,,-, -v
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant (. -1.
12
6.8
4.6
5 X 10~2
(E) 1 X 10~10
INERT
r_
Calc
CC-Kow
EA-BZC1
x
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
241
-------
2.12
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH-CH
I I
Cl Cl
Compound Name: l»2-dichloro-l>2-diphenyl ethane
CAS Registry Number: 5963-49-5
M.W.= 251.2
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M-1hr"1)
Neutral Hydrolysis Rate
Constant (hr'1)
(ml cell
Photolysis Pate Constant
(hr'1)
Oxidation R&te Constant
(M~1sec"
Overall Degradation
Rate Constant
... -x
(nr )
7.8
4.. 78
5 X 10
-3
Microbial Degradation
Rate Constant ,_, __,,-!,. -1N (E) 1 X 10
INERT
f Tfnro
Calc
CC-Kow
EA-BZC1
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
242
-------
213
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
C-CL
i
CH
Compound Name:
J.. 1. l-trichIoro-2. 2-diphenvlethane
CAS. Registry Number:
M.W.285.60
2971-22-4
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr"1)
(ml cell Ahr *)
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,. -1,
(hr )
8.9
5.48
2 X 10
-8
Microbial Degradation
Rate Constant ,._, ,,-U -1, (E) 1 X 10
NER
INERT
C— gw f
Calc
CC-Kow
EA-CF
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
243
-------
214
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl-C - C-C1
I I
Cl Cl
Compound Name:
tetrachloro-1,2-diphenylethane
CAS Registry Number: 13700-81-7
M.W.320.04
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , , ,,-1, -1
(ml cell hr
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M sec" )
Overall Degradation
Rate Constant ... -ix
(hr )
0.3
10.0
6.2
INERT
—12
(E) 3 X 10
INERT
P— <3iv f Vn\a
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
244
-------
215
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
(O) (Q
CH=CH
Compound Name: 1.2-diphenylethylene
CAS Registry Number: 645-49-8(cis); 103-30-0 (.trans), 588-59-0
M.W.180.26
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1. -1,
(ml cell hr ]
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant,
(M~1sec"
Overall Degradation
Rate Constant
Melting Point
Boiling Point (°C)
Reference
5
1.8 x 10-2/25°C(cis
2.7 x 10~4/25°C Ctr
1/113. 1°C ( trans^
5.6
4.89
INERT
INERT
(E) 3 X 10~9
INERT
124 (.trans) /I (cis)
p-fiiv f Vnvi
C-Lyman
ins) C-KLH
.Tni-dan flQSA)
Calc
CC-KOW
C-OX
Dean (19.79)
306-7 (trans)/ 145^ (cis) Dean (.1979.)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
245
-------
216
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CO) (CX
xocff
ci
Compound Name:
chloro-1 . 2-dihenvlethene
CAS Registry Number: 1460-06-6
M.W.248
Parameters :
Water Solubility fppm} 4.9
Vapor Pressure (torr)
Molecular Weight /Oxygen 7.8
Log (Octanol/Water Partition
Coefficient) 5.0
Alkaline Hydrolysis Rate
Constant (M-lhr-l) ( INERT
Neutral Hydrolysis Rate
Constant rhr'1) INERT
Microbial Degradation 12
Rate Constant -l -l (E) 3 X 10
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant INERT
(M """sec """)
Overall Degradation
Rate Constant X1_ -ix
Reference
r—
-------
Cl
C-C-
ti'A UUNTKAUi OO-UJ-/y»l y ^r-
WORK ASSIGNMENT NO. 13 Q \(
Compound Name: trans-l?2-dichloro-l, 2-diphenylethene
CAS Registry Number: 9^1-86-0
M.W.249.14
Parameters: Reference
Water Solubility fppm} 11
Vapor Pressure (torr)
Molecular Weight/Oxygen 7.8
Leg (Octanol/Water Partition
Coefficient) 4.7
Alkaline Hydrolysis Rate
Constant (M-lhT,-l) INERT
Neutral Hydrolysis Rate
Constant fhr"1^ NER
Microbial Degradation
Rate Constant ,..-1-1.
-------
218
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: diphenyl acetylene (tolan)
CAS. Registry Number: 501-65-5
M.W.178.24
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M"1hr~1)
Neutral Hydrolysis Rate
Constant (hr""1)
Microbial Degradation
Rate Constant , , ,,-1. -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,, -1.
(hr )
Melting Point (°C)
Boiling Point (°C)
Reference
4.7
8.55 x 10~4/25°C
5.6
4.89
INERT
INERT
(E) 3 x 10~9
INERT
63.5
P— <5w f Vow
Jaber and Irwin (1983)
Calc
CC-Kow
Weast (1973)
300/ou/170iy Weast (.1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
248
-------
219
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH;
6.
,C1
Compound Name: O -chlorotoluene
CAS Registry Number:
M.W.= L26.59
95-49-8
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
100
3.53/25°C
3.62/25°C
4.0
3.51
INERT
INERT
Microbial Degradation _o
Rate Constant . , . ,-,-!,_ -1, (E) 3 X 10
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ,. -l.
(hr )
Boiling Point (°C)
NER
INERT
159.2
f Vn\
C-KLH
Weast (1973)
Calc
CC-Kow
Dean (1979)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
249
-------
220.
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
p-chlorotoluene
CAS Registry Number: 106-43-4
M.W.126.59
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^'1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , , ,,-1. -1-.
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M sec )
Overall Degradation
Rate Constant ,, -1.
(hr )
100
3.1/25°C
3.54/25°C
4.0
3.51
INERT
INERT
(E) 3 x 10~9
NER
INERT
P-Sw -P K-nw
C-KLH
Weast (1973)
Calc
CC-Kow
Boiling Point (°C)
162.4
Dean (1979)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
250
-------
221
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
2 . 4-dlchlorotoluene
CAS. Registry Number: 95-73-8
M.W.161.03
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M'1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -1N
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M"1sec" ;
Overall Degradation
Rate Constant ,, -i.
(hr )
22
0.
0.
37/20°C
27/20°C
5.0
4.23
INERT
INERT
(E)
1 X 10~10
INERT
=
C-KLH
Fel'dman (1973)
Calc
CC-Kow
Boiling Point (°C)
200
Aldrich
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
251
-------
222
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name: 2.4.6-trlchlorotoluene
CAS. Registry Number:
M.W.195.48
23749-65-7
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr"1)
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , , ,,-1, -lx
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R&te Constant
(M sec )
Overall Degradation
Rate Constant ,, -lx
(hr )
4
6.1
4.94
INERT
INERT
(E) 1 X 10~10
INERT
r— Sva f Venn
Calc
CC-Kow
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
252
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
. CH3-CHrCH2-OH
Compound Name: n-propanol
CAS Registry Number: 71-23-8
Mol. wt = 60.10
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen,.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr'1)
Microbial Degradation
Rate Constant , . ,,-1,. -1»
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M"1sec"1)
Overall Degradation
Rate Constant
.. -.
(hr )
Boiling Point (°C)
1.3 y i rr
20/25°C
1.9
0.33
NER
NER
(E) 1 x 10~7
NER
INERT
97.2
C - Sw f Kow
Weast (1973)
Calc
. CO-Kow
C-OX
Merck (19761
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
253
-------
224
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
CH2=CH-CH2-C1
Compound Name:
3-chloropropene (allyl chloride)
CAS Registry Number: 107-05-1
Mol. wt = 76.53
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen-.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /w-lh_-l\
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , ,,-1. -1*
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M~1sec~
Overall Degradation
Rate Constant . -i
Reference
Boiling Point (°C)
9800
379/25°C
2.4
1.48
NER
-4
4 x 10
(E"> 3 x 10~9
NER
TNKRT
44.5
C - Sw f Kow
Weast (1973)
Calc
CC. - Kow
Mahpy and NH 11 HOTS)
c-ox
Merck (1976)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
254
-------
225
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH3-C-CH2-OH
Cl
Compound Name: 2»2-dichloropropanol
CAS Registry Number: 63151-11-1
Mol. wt = 128.98
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen-.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant '^"1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant
Reference
,. -.
(hr )
Boiling Point (°C)
6.8 x 104
4.0
, 0.91
1 x 10~7
m ^ -xr in~9
NER
TNF.T?T
C - Sw f Kpw
Calc
CG -- Kow
EA - MC
-
c-ox
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
255
-------
226
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl OH
I I
Compound Name:
2,3-dichloropropanol
CAS Registry Number: 616-23-9
Mol. wt - 128.98
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen,
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-!,_ -lx
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M"1sec~
Overall Degradation
Rate Constant . -i
Reference
Boiling Point (°C)
1.6 x 105
0.78/25°C
4.0
0.56
8 x 10"5
(E) 3 x 10~9
NER
INERT
183-5
C .- Sw f Row
C-Lyman
Calc
CC-Jtow
EA-EtCl
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
256
-------
227
Cl
OH
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
Compound Name: 3,3-dichloropropanol
CAS Registry Number:
Mol. wt = 128.98
83682-72-8 (NR)
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygens.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant . , , ,-1. -1,
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M~1sec~
Overall Degradation
Rate Constant ,. -j.
(hr )
Reference
Boiling Point (°C)
2.7 x 105
4.0
0.35
NER
1 x .10~7
(E) 3 x 10~9
NER
INERT
C - Sw f Kow
Calc
CC/Kow
EA - MC
C-OX
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
(NR) New Registry Number
257
-------
228
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
C1-C-CH2-CH3
Cl
Compound Name:
1,1,1-trichloropropane
CAS Registry Number:
Mol. wt = 147.43
7789-89-1
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen,
Log (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /M-lv._-lx
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , . ,,-1. -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rute Constant
(M~1sec"1)
Overall Degradation
Rate Constant . -i
Boiling Point (°C)
jyv
33.2/25°C
30.2/25°C
4.6
3.04
NER
2 x in"8
CE^ i x in"10
NER
TNTTRT
106.5 - 108.5
u - BW r K.OW
C - KLH
Weast (1973)
Calc
CO - Kow
EA - CF
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
258
-------
229
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
ci ci
N
.CH-CH-CH:
CI
Compound Name: 1,1,2-trichloropropane
CAS Registry Number: 598-77-6
Mol. wt = 147.43
Parameters;
Water Solubility (ppm)
Vapor Pressure .. (torr)
Molecular Weight/Oxygen-.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant , , ,,-1. -1.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M"1sec~1)
Overall Degradation
Rate Constant ,. -1.
(hr )
Boiling Point (°C)
Reference
1100
8.3/25°C
4.6
2.61
8 x 10~6
m 1 x 10~10
NER
INERT
140
C - Sw f Row
C - KLH
Calc
CC- Row
EA - IPCL
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
259
-------
230
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
C1-CH2-CH-CH2-C1
Compound Name:
1,2,3-tri chloropropane
CAS Registry Number: 96-18-4
Mol. wt = 147.43
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen,
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , . , ,-1. -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Riite Constant
(M"1sec" ]
Overall Degradation
Rate Constant ,. -l.
Boiling Point (°C)
5000
3.9/25°C
3.0/25°C
4.6
2.01
.
8 x 10~5
(E) 1 x 10~10
NER
INERT
156.85760/41.921
C - Sw f Row
C - KLH
Weast (1973)
Calc
CC — Kow
EA - IPC1
C-OX
0 Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
260
-------
231
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
C1-CH2-C-CH3
Cl
Compound Name:
1,2,2-trichloropropane
CAS Registry Number: 3175-23-3
Mol. wt -. 147.43
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygenv
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr"1)
Microbial Degradation
Rate Constant . , ,,-1. -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rate Constant
(M~1sec" )
Overall Degradation
Rate Constant ,. -i.
(hr •••)
Boiling Point (°C)
Reference
1100
13.4/25°C
4.6
9 fil
••
8 x 10~6
(v} ^ * in~10
NKR
TNF.RT
123 - 125762
C - Sw f Kow
C - Lyman
Calc
rr - T?«W
EA - EtCl
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
261
-------
232
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Compound Name:
1-chlorobutane (butyl chloride)
CAS Registry Number: 109-69-3
Mol. wt - 92.57
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygens
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~*~*
Neutral Hydrolysis Rate
Constant (hr""1)
Microbial Degradation
Rate Constant , , ,,-1. -1*
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rate Constant
(M~1sec"
Overall Degradation
Rate Constant .. -].
Reference
Boiling Point (°C)
800
80.8/20°C
2.9
2.57
NER
-L
8 -x in H
(E) 3 x 10~9
NER
INERT
7« c.
C - Sw f Row
Kemme (1969)
Calc
CC - Row
•
FA - TJ>n
C-OX
Kemme (1969)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
262
-------
233
E?A CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH3-CH-CH2-CH3
Compound Name: 2-chlorobutane Csec-butyl chloride)
CAS Registry Number: 78-86-4
Mol. wt = 92.57
Parameters;
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen--.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant (M~1hr~1)
Neutral Hydrolysis Rate
Constant (hr )
Microbial Degradation
Rate Constant , , , ,-1. -K
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M~1sec~1)
Overall Degradation
Rate Constant ,, -i,
(hr )
Boiling Point (°C)
Reference
1100
126.7/20°C
2.9
2.44
NER'
8 x 10~4
(E) 3 x 10~9
NER
INERT
58 91?
C - Sw f Row
Roland (1928)
Calc
CC--- Row
EA - TPH1
C-OX
Ua^f fi973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
263
-------
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl
CH3-C-CH3
Compound Name: 2-chloro-2-methylpropane (t-butyl chloride)
CAS Registry Number: 507-20-0 . .
Mol. wt = 92.57
Parameters:
Reference
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen-..
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant /jt^lur."!^
Neutral Hydrolysis Rate
Constant
Microbial Degradation
Rate Constant . , ,,-1, -1.
(ml cell hr )
Photolysis Pate Constant
(hr'1)
Oxidation Rute Constant
(M"1sec"
Overall Degradation
Rate Constant ,. -i.
(hr )
Boiling Point (°C)
J.OUU
301/25°C
2.9
2.31
NER
no
(E) 1 x 10~10
NER
INERT
52
u - bw r K.OW
Weast (1973)
Calc
CO - Row
MaVi^y K, MH 11 HQ781
C-OX '
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
264
-------
235
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
Cl CH*
I I *
CH2-OCH2
Compound Name: 3-chloro-2-methyl-l-propene (methallyl chloride)
CAS Registry Number: 563-47-3 .
Mol. wt = 90'55
Parameters;
Water Solubility (ppra)
Vapor Pressure (torr)
Molecular Weight/Oxygen-.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ^'1
Neutral Hydrolysis Rate
Constant (hr""1)
Microbial Degradation
Rate Constant , . , ,-1. -1,
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation R<*te Constant
(M"1sec"
Overall Degradation
Rate Constant
Reference
... -.
(hr )
Boiling Point (°C)
4200
125/25°C
2.8
1.89
NER
\
4x 10~4
(E) 3 x 10~9
NER
INERT
71.5 - 72.5
C .- Sw f Kow
C-Lyman
Calc
CC -- Kow
EA - AC1
C-OX
Weast (1973)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
265
-------
236
EPA CONTRACT 68-03-2981
WORK ASSIGNMENT NO. 13
OH
CH2=CH-CH2
Compound Name: propen-3-ol (allyl alcohol)
CAS Registry Number:
Mol. wt = 58'08
107-18-6
Parameters:
Water Solubility (ppm)
Vapor Pressure (torr)
Molecular Weight/Oxygen.
Leg (Octanol/Water Partition
Coefficient)
Alkaline Hydrolysis Rate
Constant ~*~*
Neutral Hydrolysis Rate
Constant
Reference
Microbial Degradation
Rate Constant , , ,,-1. -U
(ml cell hr )
Photolysis Pate Constant
(hr"1)
Oxidation Rtite Constant
(M~1sec~
Overall Degradation
Rate Constant
Boiling Point (°C)
5.1 x 105
24.6/25°C
1.8 .
-0.22
NER
NER
CE) 3 x 10~9
NER
INERT
96.5
C :- Sw f Kow
Weast (1973)
Calc
CC - Kow
C-OX .
Merck (1976)
These data were estimated for use in a preliminary
assessment to be conducted by the EPA, and should
not be used in more detailed assessments.
266
-------
REFERENCES
Aldrich Chemical Company. 1983-1983. Aldrich Catalog/Handbook of Fine
Chemicals. Milwaukee, Wisconsin.
Dean, J. A., Ed. 1979. Lange's Handbook of Chemistry. 12th Edition.
McGraw-Hill Book Co., New York.
Dreisbach, R. R. 1952. Pressure-Volume-Temperature Relationships of
Organic Compounds. Handbook Publishers, Inc., Sandusky, OH.
Dreisbach, R. R. 1955. Physical Properties of Chemical Compounds.
Advances in ChemistryrrSeries No. 15. American Chemical Society,
Washington, DC.
Dreisbach, R. R. 1959. Physical Properties of Chemical Compounds-II.
Advances in Chemistry Series No. 22. American Chemical Society,
Washington, DC.
Dreisbach, R. R. 1961. Physical Properties of Chemical Compounds-Ill.
Advances in Chemistry Series No. 29. American Chemical Society,
Washington, DC.
Fel'dman, 1. N., V. V. Savko, U. I. Mamai, and M. F. Finkel'shtein. 1973.
Zh. Fiz. Khim. 47, 2715-2716.
Hawley, G. G., Ed. 1977. The Condensed Chemical Dictionary, Ninth Edition.
Van Nostrand Reinhold Co., New York.
Jaber, H. M., and K. C. Irwinl. 1983. Data Acquisition for Environmental
Transport and Fate Screening for Compounds of Interest to the Office
of Solid* VWaste. Part II. Vapor Pressure Measurements. Final Report
for U. S. EPA, Washington, DC. Work Assignment No. 13 in partial
fulfillment of EPA Contract No. 68-03-2981.
Jordan, T. E. 1954. Vapor Pressure of Organic Compounds. Interscience
Publishers, Inc., New York.
Kemme, R. H., and S. I. Kreps. 1969. J. Chem. Eng. Data. 14, 98.
Lyman, W. J., Wv.-'.F. Reehl, and D. H. Rosenblatt, Eds. 1982. Handbook of
Chemical Property Estimation Methods. McGraw-Hill Book Co.,' New York.
Mabey, W. R., and T. Mill. 1978. J. Phys. Chem. Ref.'Data. ]_, No. 2,
383-415.
Mackay, D., A. Bobrav D. W. Chan, and W. Y. Shiu. 1982. Environ. Sci.
Technol. 16, No. 10, 645-649.
267
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Mabey, W. R., J. H. Smith, R. T. Podoll, H. L. Johnson, T. Mill, T.-W.
Chou, J. Gates, I. Waight-Partridge, H. M..TJaber, and D. Vandenberg.
1982. Aquatic Fate Process Data for Organic Priority Pollutants.
EPA .Report No. 440/4-81-014.
Roland, M. 1928. Bull. Soc. Chim. Belg. 37, 117.
The Merck Index. 1976. Ninth Edition. Merck and Co., Rahway, New Jersey.
Timmerman, J..1965. Physical-Chemical Constants of Pure Organic Compounds.
Elsevier. Publishing Co.., New York.
Torkelson, T. R., and V. K. Rowe,. Eds;, 1981. Patty's Industrial Hygiene
and Toxicology, Volume 2B, Third Edition. John Wiley and Sons,
New York.
Toxicology Data Bank. MEDLARS Management Section, Bibliographic Services
Division, National Library of Medicine.
Varushchenko, R. M., A. I. Druzhinina, N. A. Belikova, A. A. Bobyleva, and
A. F. Plate. 1974. Zh. Fiz. Khim. .48y 479.
Weast, R. C., Ed. 1973. Handbook of Chemistry and Physics, 54th Edition.
CRC Press, Cleveland, OH.
Yalkowsky, S., and S. Valvani. 1980. J. Pharm. Sci. 69. No. 8, 912-922.
268
-------
SECTION 4
CALCULATION OF PARTITION COEFFICIENTS OF
ORGANIC CHEMICALS IN AQUATIC ENVIRONMENTS
This section was taken in whole from W. R. Mabey, J. H. Smith,
R. T. Podoll, et al., "Aquatic Fate Process Data for Organic Priority
Pollutants," EPA Report No. 440/4-81-014, December 1982.
269
-------
Section 4
CALCULATION OF PARTITION COEFFICIENT OF
ORGANIC CHEMICALS IN AQUATIC ENVIRONMENTS
4.1 BACKGROUND
The partitioning of a chemical between water and sediment and between
water and biota will affect the concentration of the chemical in water and
the rate of loss of the chemical from aquatic systems. Solubility data,
on the other hand, are required for calculation of Henry's constants,
which are needed to calculate volatilization rates of chemicals in aquatic
systems.
This section discusses the relationships between water solubility,
the partition coefficients for a chemical between sediment and biota, and
the partition coefficient for a chemical between octanol and water.
Moreover, the theoretical basis for such relationships is explained, and
some of the published correlations for these data are discussed. This
section also briefly discusses the calculation of the octanol-water
partition coefficient data used to calculate many of the other partitioning
constants.
As discussed in Section 2, the partitioning of a chemical is given
by the equation
K = C /C . (4.1)
P P w
where C and C are the concentrations on a particulate material (sediment
p w
or biota) and in water, respectively, and K is the partitioning constant
P
(or coefficient) whose units are determined by those of C and C (see
p w
section 2). In practice, C is usually defined as the amount of chemical
P
per dry weight of sediment (or organisms) to correct, for the variability
of the particulate water content. The partition coefficient between
*
This section was taken in whole from W. R. Mabey, J. H. Smith, R. T; Podoll,
et al., "Aquatic Fate Process Data for Organic Priority Pollutants," EPA
Report No. 440/4-81-014, December 1932.
270
-------
microorganism and water, IL,, given for individual organic chemicals in
Section 3, is in units of micrograms of chemical per gram of microorganism
divided by grams of chemical per liter of water. Because the amount of
organic chemical sorbed to sediments has been found to depend on the
amount of organic carbon in the sediment, it is useful to normalize a
measured sediment partition coefficient (K ) for organic carbon content:
Koc - Vfoc <4'2>
where f is the fraction of organic carbon and K is the normalized
(for organic carbon content) partition coefficient. Karickhoff et al.
(1979) have also shown that, because f varies with sediment particle
size, the distribution of sediment particle size will markedly affect
measured K values.
oc
The octanol-water partion coefficient K has commonly been used
r ow J
as a measure of the hydrophobicity of a chemical in medical and toxico-
logical applications as well as in environmental chemistry (Haiisch and
Leo, 1979; Kenaga and Goring, 1978). A large number of K values is
therefore available as a result of the number of uses, of such data. Most
significantly, K values can be calculated from molecular structure (see
Section 4.4). The K data in Section 3 are given to allow calculations
ow
of other properties (partitioning coefficients for biota as well as toxi-
cological data) for use in environmental assessments of the organic
priority pollutants.
4.2 CALCULATION METHODS
Several correlation equations have been proposed to calculate the
water solubility (S ), K , and K^ from K values and to calculate K
values from water solubility. The more widely used of these equations
are discussed and analyzed in Section 4.3. Although we recognize that
better equations are evolving as more experimental data are obtained,
the following equations are recommended for use in environmental fate
assessments.
271
-------
4.2.1 Correlation Equations
In the following equations, all partition coefficients (K , K and
oc ow
Vare unitless, and water solubility (S ) is in units of parts per million
*
(ppm) . As discussed in Section 4.2.2, however, the solubility units of
molarity (moles per liter) or mole fraction are preferred.
K and K are correlated by the following equation (Karickhoff, 1979):
oc ow
log KQC = 1.00 log KQW - 0.21 (4.3)
Correlation of S and K was reported by Yalkowsky and Valvani (1980) .
For organic pollutants that are liquid in their pure state at 25°C:
log S = -1.08 log K + 3.70 + log MW (4.4)
w ow
where MW is the molecular weight of the pollutant (g mole ) . For organic
pollutants that are solid in their pure state at 25 °C:
log Sw - -1.08 log KQW + 3.70 + log MW- Cmp-25) (4.5)
where mp is the melting point of the pollutant (°C) and ASf is the entropy
-1 -1
of fusion of the pollutant (cal mol deg ). If ASf is not known, it
may be approximated by (Yalkowsky and Valvani, 1980):
ASf - 13.6 + 2.5 (n - 5) (4.6)
where n is the number flexible atoms (i.e., atoms not involved in double
bonds, triple bonds, or part of a ring structure) in the pollutant molecule,
other than hydrogen. If n is less than 5, (n - 5) is set equal to zero.
*
The original equations in the literature are different if they were
reported in different solubility units. Refer to Section 4.2.2 for
the appropriate solubility units conversion factors.
272
-------
Correlation of K and S is provided by (Kenaga and Goring, 1978):
log K = -0.55 log S + 3.64 (4.7)
w
K-, can be correlated with K by
D OW
0.16 K (4.8)
ow
4.2..2 Units and Conversion Factors
Three commonly used units of aqueous solubility are defined below:
(.1) Mole fraction, x, the unitless ratio of the number of moles of
solute to the total number of moles of solute plus water. In
symbols, for a binary solution of n moles of solute in n moles
of water
x = n/(n + nw)
— n/n for n » n (4.9)
w w
(.2) Molarity, S, expressed in moles of solute per liter of solution
CM):
S(M) - n(mol)/liter of solution (4.10)
(.3) Weight fraction, expressed in milligrams of solute per liter of
water, or parts per million, ppm
s ( ) = n (mol) MW (3 mol"1) 1000 (mg a"1)
w vt^ ' liter of water
where MW is the molecular weight of the solute.
For solutions with S < 1 M, one liter of aqueous solution contains
approximately 55.5 moles of water. Thus
S - S for S < 1 M (4.12)
55.5 + S 55.5
273
-------
or
- 55.5 x for x < 10
~2
(4.13)
To convert from molarity to ppm is straightforward by substituting
Equation (4.10) into equation (4.11)
ppm ~ S(MW) (1000) for S < 1 M
(4.14)
Thus to convert from mole fractions to ppm follows from equations
(4.11) and (4.13)
PP* - ,?5'5J\ (MW) (1000)
(1 - x )
~55.5(x) (MW) (1000) for x < 10
These conversion factors are summarized in Table 4.1.
-2
(.4.15)
Table 4.1
CONVERSION FACTORS FOR COMPOSITION UNITS
FROM
ppm
(mole fraction)
M
(Molarity)
TO
ppm
M
(mole fraction) (Molarity)
5.55 x 104(MW)
(MW) (103)
1.80 x 10~5
MW
1
55.5
io-3
MW
55.5
274
-------
Concentration in aqueous solution is preferably given in mole fraction
or molarity units since these units are measures of the amount of solute
per amount of solution. The weight fraction or ppm, on the other hand,
expresses the weight of solute per weight of solution and is thus a
function of the molecular weight of the molecule, which is not relevant
to environmental or toxicological effects.
4.3 CALCULATION OF K and S FROM K
OC W OW
The sediment partition coefficient, normalized for organic carbon
content (K ), and aqueous solubility (S ) of an organic pollutant are
critical to its environmental fate. Because K and S values may be
oc w
unmeasured or unreliable, it is important to be able to correlate these
environmental parameters with other experimental quantitites, namely, to
predict unmeasured values and appraise the reliability of measured values.
It is useful to correlate these parameters with octanol/water
partition coefficients (K ) for practical as well as 'theoretical reasons.
Practically, K values are easier to measure and, where K measurements
OW OW
have not been made, calculated values may be used with confidence. The
theoretical basis for expecting correlations of K and S with K is
e ° oc w ow
described below. The correlation of K_ with other partitioning constants
D
is not discussed in this section since a recent review of the subject is
available.
4.3.1 Partitioning Thermodynamics
This discussion first considers the partitioning of a chemical
between octanol and water, with octanol being a representative organic
phase. If a small amount of a chemical is added to a closed vessel
containing n-octanol and water, the vessel is shaken, and the octanol
and water are allowed to separate, the chemical will partition between
the two phases (see Figure 4.1). By convention, the small amount of
chemical in each phase is called the solute. The partitioning of the
solute molecules between the two phases can be understood in terms of a
simple lattice model. If we assume that every molecule (water, octanol,
275
-------
NJ
0 O
0 0
o s
WWW
WWW
WWW
WWW
0
0
o
w
w
w
w
S 0
o o
o o
WWW
s w w
WWW
WWW
s
o
0
w
w
w
w
0 0
0 0
s o
WWW
w s w
WWW
w w w
S 0
0 0
0 S
WWW
WWW
WWW
w s . w
SA-6729-8
SA-6729-9
FIGURE 4.1 LATTICE MODEL OF A SOLUTE (S)
PARTITIONING BETWEEN OCTANOL
(0) AND WATER (W) PHASES
K = C 1C = 2
ow o w
FIGURE 4.2 LATTICE MODEL OF A HIGHER MOLE
FRACTION OF SOLUTE (S) PARTITIONING
BETWEEN OCTANOL (0) AND WATER
(W) PHASES
Because the environment of each solute mole-
cule is the same, KOW = Co/Cw =2 as in
Figure 4.1.
-------
and solute) in both phases occupies a particular site on a three-dimensional
t
lattice, with uniform spacing between sites, then the fraction of sites
in each phase occupied by the chemical is the mole fraction x. A two-
dimensional cross section of this lattice is shown in Figures 4.1 and
4.2.
The tendency for a solute molecule to leave either phase is propor-
tional to the solute mole fraction in that phase and to the forces acting
on the solute in that phase. The forces acting on a solute molecule will
depend on which molecules occupy neighboring sites on the lattice.
Figures 4.1 and 4.2 show that, over the mole fraction range of x = 1/28
to x = 1/14, solute molecules in the water phase are surrounded by water
w
molecules. Thus, the forces acting on the solute in the water phase are
independent of the solute mole fraction. Consequently, the tendency (f)
of a solute molecule to leave the water phase is directly proportional
to its mole fraction:
f = Hx . (4.16)
where H is a constant representing the forces exerted on the solute by
the solvent. At higher solute mole fractions, where solute-solute inter-
actions become important (that is, where the solute is concentrated
enough that solute molecules occupy neighboring lattice sites), H becomes
a function [H(x)] of the solute mole fraction, and thus f is no longer
directly proportioaal to x:
f - H(x) x (4.17)
The partitioning of the chemical between the octanol and water phases
depends on this relative tendency of the chemical to leave each phase (f),
which is conveniently viewed as a force per unit area. In thermodynamics,
*
f is called the fugacity and, as explained above, is proportional to the
relative amount of the solute in the phase, x, and the forces acting on
the solute within each phase; explicitly,
See, for example, G. L. Lewis and M. Randall, Thermodynamics, revised
by K. S. Pitzer and L. Brewer (McGraw-Hill, NY, 1961).
277
-------
fw = (fV Xw
where subscripts w and o refer, respectively, to the water and octanol
T>
phases, and f and y.» are, respectively, the reference fugacity and
activity coefficient, which together represent the forces acting on the
solute in the i phase. At equilibrium
fw = fo (4.20)
so that
f R
t>
In general, at constant pressure, f depends only on the temperature and
y. depends on the composition as well as the temperature of the i phase.
In sufficiently dilute solutions, however, the forces acting on a solute
molecule will be independent of x. because, as explained above, the
*• g^
environment of a solute molecule will remain constant. Thus (f y. ) will
be a function only of temperature
(fRYl) - H± (4.22)
where H. is the Henry's constant for a very dilute solution of the solute
in phase i. Thus
x /x - H /H (4.23)
o w w o
is a function only of temperature. However, if x or x is large enough
that y or y is not constant, then K will also no longer be constant.
278
-------
Because composition is commonly measured in moles liter (M), it
is convenient to define:
K - C /C - r (x /x ) = r (H /H ) (4.25)
ow o w wo o w wo w o
where r is a constant equal to.the ratio of the molar volume of water
wo
r - v /v (= 0.115) (4.26)
wo w o
to that of octanol. (In terms of the lattice mode, r is equal to the
wo n
ratio of the number of sites per unit volume of octanol to that of water.)
Numerous workers have correlated the partitioning of chemicals be-
tween sediment and water and between biota and water with octanol/water
partition coefficients. Before discussing these specific correlations
in detail, it is useful to understand the conditions that must be met
for these correlations to be successful.
Partitioning of a solute between water and any other water immiscible
phase p Ci«e«» biota, sediment) may be described by
KPw
From equation (4.25) for partitioning between octanol and water
H = K H /r (4.28)
w ow o wo
thus
K - (r /r )(H /H )K - r (H /H )K (4.29)
pw wp wo o p ow op o p ow
where r is the ratio of the molar volume of octanol to that of phase
op
p. Thus, taking the logarithm of both sides of equation (.4.29)
279
-------
log K = log K + log (r H /H ) (4.30)
s pw e ow e op o p
Thus, for the second term on the right-hand side of equation (4.30) to
remain constant for a set of chemicals partitioning between water-octanol
and water-phase p, phase p must be chemically similar to octanol and both
R and K must be measured at low enough solute concentrations that
ow pw
solute-solute interactions are absent.
The success of K -K correlations (.to be discussed in detail below),
ow oc
for example, may thus be understood. First, by normalizing adsorption
for organic carbon content, we ensure the chemical similarity of phase p
(.that is, the organic content) and octanol. Second, the partitioning of
the chemical between the water and sediment phases is usually measured
at very low surface coverage (in the linear region of the adsorption
isotherm) where adsorbate-adsorbate interactions are minimal.
Octanol/water partition- coefficients have been used not only to
correlate other partitioning data, but also to predict aqueous solubili-
ties. The assumptions implicit in these predictions become apparent
on close examination of the octanol/water partition experiment.
If it is assumed that the ratio of the number of solute molecules
in each phase remains constant up to the limit of solubility, then
Kow = (-W dilute = CCo/Cwisaturated (4.311
From equation (4.21), this means that the ratio of activity coefficients
Y /Y remains constant up to saturation. As explained above, however,
w o
the ratio y /Y will depend on solute concentration, particularly if
X O
C (saturated) is large enough that solute-solute interactions become
w
*Because of the chemical similarity of a neutral organic solute with
n-octanol, it is expected that y will not vary significantly with
280
-------
important. Furthermore, if we assume that the solubility of the chemical
in pure water equals its solubility in the octanol-saturated water phase
of the partition measurement, then
K - S /S C4.32)
OW O W \,-fJf.j
where S and S are solubilities in moles liter (M) in pure octanol and
pure water, respectively.
To correlate aqueous solubility with K , many authors have proposed
an equation of the form:
log Sw = -(I/a) log KQW + c (4.33)
where a and c are constants. Equation (4.33) may be derived by modifying
equation (4.32) to account for deviations of real systems from model be-
havior :
ow o w
This equation is clearly identical to equation (4.32) for a = 1. Taking
the logarithm of both sides of equation (4.34) and rearranging terms:
log S = - (I/a) log K + a/a) log S (4.35)
W OW O
If S is assumed constant for a set of solutes in octanol, equation
o
(4.35)becomes
log Sw = - (I/a) log KQW + c (4.36)
and the correlation coefficients a and c may be calculated from a plot
of known values of log S versus known values of log K for the given
281
-------
set of solutes. Clearly, if the assumptions implicit in equation (4-32)
are reasonable, the calculated value of a_ should be close to one.
The variability of S for a set of solutes is difficult to quantify
except by comparing liquid and solid solutes. If two solutes are identi-
cal except that one is a liquid and the other is a solid in its pure state
at temperature T, the solid will be less soluble than the liquid because
of the additional energy required to remove solute molecules from the
solid phase. Thus, if we assume that all liquid solutes have the same
solubilities in n-octanol, and we use this pure liquid solute as the ref-
erence state, calculated solid solubilities must be corrected for the
energy necessary to transform the solid to the liquid state. This energy
is called the enthalpy of fusion, and from simple thermodynamic argu-
ments, we can modify equation (.4.35) for solid solutes:
fiHf Tf- T
log Sw = - Cl/a) log KQw + c - Cl/a) 2.3Q3£RTf -^ C4.37)
where AH. is the enthalpy of fusion, R is the gas constant, and T_ is
the melting temperature of the solute. At the melting point,
AHf - Tf ASf C4.38)
Therefore at 25°C, equation C4.38) becomes
AS
log Sw = - (I/a) log KQw + c ^ TT^vT (mp-25) (.4.39)
where mp is the melting point (.in C) and ASf is the entropy of fusion
-1 -1
(.in cal deg mole ). This correction is zero for solutes that are
liquid at 25°C, but substantial for solutes with high melting points.
Assuming that the theory is approximately correct and the correlation
coefficient &_ is approximately equal to one, Table 4.2 and Figure 4.3
illustrate the magnitude of this correction as a function of melting
point for a hypothetical solute with an uncorrected solubility of 100 ppm
and a typical entropy of fusion of 13.6 entropy units (cal deg mol ).
282
-------
Table 4.2
EFFECT OF MELTING POINT CORRECTION
ON WATER SOLUBILITY VALUES
Solubility Solubility*
(uncorrected) (.corrected)
(ppm) C°C) (ppm)
100 25 100
100 50 56
100 100 18
100 200 2
100 300 0.2
log S (.corrected) = log S (uncorrected) - 0.01 (mp-25) at 25°C,
w w
where AS.. = 13.6 and a = 1 are assumed in equation (.4.39) and S
t w
is the water solubility in ppm.
283
-------
f 0.6 -
f = Sw(corrected)/Sw (unconnected)
f _10-(0.01)(mp-25)
-50
50 100 150 200 250 300 350
MELTING TEMPERATURE (°C)
SA-6729-10
FIGURE 4.3 ENTHALPY OF FUSION CORRECTION FACTOR FOR AQUEOUS SOLUBILITY
AT 25°C AS A FUNCTION OF MELTING TEMPERATURE
284
-------
4.3.2 Comparison of Reported Correlations
Table 4.3 lists a representative sample of recently published
correlations among K , K , S . This section examines these correla-
ow oc w
tions in detail.
K -K . As discussed earlier, the sorption constant K is the
oc ow oc
amount of chemical adsorbed per unit weight of organic carbon in the
sediment divided by the equilibrium concentration of the chemical in -
the water phase. This constant is useful because, once K has been
determined for a chemical, the sorption partition coefficient may be
calculated if the fraction organic content (f ) is known:
K = K (f ,L = C /C C4.40)
p oc oc) s w
where
K = Sorption partition coefficient
K = Sorption partition coefficient normalized for organic carbon
00 content
f = Fraction of organic content in the sediment CO < OC <1)
oc
C = Concentration of the adsorbed chemical
s
C = Equilibrium solution concentration.
Furthermore, it is useful to be able to predict K values from
oc
the more easily measured K values. The theoretical basis for expect-
ing good K -K correlations has been discussed above. Two recent
oc ow
K -K correlations that have appeared in the literature are listed in
oc ow
Table 4.3. The significantly different correlation equations of Kenaga
and Goring (1978) and Karickhoff et al. (1979) probably reflect the
different data bases used to correlate K with K .
oc ow
285
-------
Table 4.3
REPORTED CORRELATIONS OF K
AND
Corn-1 Jt ton
K - K
uc ow
Equation
log K - 0.544 log K + 1.377
oc ow
Data Base
(4.41) pollutants
I Aromatic hydrocarbons (8)
Carboxyllc acids and esters (5)
Phosphorus containing insecticides (5)
Ureas and uraclls (7)
Symmetrical trlazines (6)
Miscellaneous (14)
Adsorbents
Variety of soils
Authors
Kenaga and Goring (1978)
K - K
DC OW
Koc
1.00 log KOW - 0.21
(4.3) Pollutants
Polycycllc aroraatics (8)
Chlorinated hydrocarbons (2)
Karlckhoff et al. (1979)
to
oo
Oi
S - K
w ow
log S
- 0.922 log K + 4.184
S In ppm
u
(4.42) Substituted benzenes and halobenzenes (12)
Halogenated biphenyls and dlphenyl oxides (11)
Aromatic hydrocarbons (9)
Phosphorus containing Insecticides (16)
Carboxyllc acids and esters (9)
Ureas and uraclls (7)
Miscellaneous (24)
Kenaga and Coring (1978)
S - K
w ow
log xg - - 1.08 log K - 1.04
AS,
1360
(mp - 25)
x Is the mole fraction solubility at 25 C
AS is the entropy of fusion In cal deg mol
(4.43) Simple allphatlcs and arnmatics
in the following groups (n » 114)
Alcohols
Halogens
Amines
Carboxyllc acids and esters
Aldehydes and ketones
Ethers
Nltro compounds
Yalkowsky (1980)
mp in the melting point in C (If mp S 25
then the term In brackets is zero)
Number in parentheses refer to the number of pollutants In the data base.
-------
Table 4.3 (continued)
REPORTED CORRELATIONS OF K . K AND S
OW OC V
Corn-Lit Inn
K - S
OC W
K - S
OC U
Equation
K)
03
log K - - 0.55 log S + 3.64
0 OC V
In ppm
log KQ - - 0.56 log Sw+ 0.70
log KQC - - 0.56 log Sw + 0.93
£su
Data Base
Authors
(4.7) Similar to data base for equation (4.41)
(4.45)
(4.44) Pollutants
Polychlorlnated blphenyls (3)
Pesticides (4)
Halogenated ethanes and propanes (6)
Tetrachloroethene
1,2-Dlchlorobenzene
Adsorbents
Willamette silt loam
Miscellaneous other soils
Kenaga and Goring (1978)
Chlou et al. (1979)
K - S
OC U
log K - - 0.54 log x + 0.44
OC • 8
(4.46) Similar to data base for equation (4.3)
Karlckhoff (1979)
x In the mole fraction solubility
K is the sorption partition coefficient normalized for organic matter reported by
oo
Chlou et al. (1979). Assuming K - 1.7 K . equation (4.45) Is derived.
-------
The theoretical equation of Table 4.4,
log K =1.00 log K + constant (.4.47)
follows from assuming that the second term on the right-hand side of
equation C4.30) is constant; the data base required for a good fit with
equation 04.47) follows from the assumptions used in the derivation of
equation (4.30). It is clear from Table 4.4 that the data base and
correlation equation of Karickhoff et al. (1979) closely conform with
the theoretical model; however, the data has-e and correlation equation
of Kenaga and Goring (1978) do not.
The advantages and disadvantages of using these alternative equa-
tions are not as well defined, however. Although the equation of
Karickhoff et al. C1979) conforms to a simple model and accurately pre-
dicts sorption coefficients from K data for a limited class of organic
chemicals, it has not been widely tested and may be highly inaccurate
for a more universal set of pollutants and soil/sediments. The equation
of Kenaga and Goring (.1978), however, is strictly empirical and only
roughly predicts K values from K data, but it is applicable to a
more universal set of pollutant/adsorbent systems because of the data
base used. When more precise K and K data are available, it will
r oc ow
be of interest to assess the predictive value of both of these correla-
tions for both the universal set and individual classes of pollutant/
adsorbent systems. It may become apparent that several correlation
equations may be required to adequately predict K values from K
values for the variety of systems of interest.
S - K . Several comparisons of the equations of Kenaga and Goring
(1978) and Yalkowsky (1980) can be made. For reasons discussed earlier,
the mole fraction units of solubility used by Yalkowsky are to be pre-
ferred to the ppm units used by Kenaga and Goring. In fact, to compare
equation (4.42) of Kenaga and Goring with equation (4.43) of Yalkowsky,
we must assume an average molecular weight for the chemicals in the data
288
-------
Table 4.4
DATA BASES FOR K -K CORRELATIONS
oc ow
Kenaga and Goring (1978)
Karickhoff et al. (1979)
Theoretical
log K
oc
K
ow
0.54 log K + 1.38
b ow
Measured and calculated
values compiled from
literature
1.00 log K - 0.21
** ow
Measured by Karickhoff
et al.
1.00 log K + constant
° ow
Measured for very
dilute solution
to
00
VO
K
oc
Calculated average values
for each chemical from
adsorption coefficients
for widely differing soils
Measured values for the
silt (high organic content)
fractions of two natural
sediments
Uniform organic content
of soil/sediment. Mea-
sured for adsorption
from very dilute solutions
Chemicals
Very wide range of
organic classes
Nonpolar or slightly
polar organics
Nonpolar organics
-------
base of Kenaga and Goring. Converting equation (4.42) from ppm to mole
fractions units
log x = - 0.922 log K - 0.56 - log MW (4.48)
where x is the mole fraction solubility and MW is the average molecular
s
weight.
The variation of equation (4.48) with MW is shown in Figure 4.4
and compared with Yalkowsky's equation for liquid solutes. Two observa-
tions can be made about Figure 4.4. First, the molecular weight depen-
dence of equation (4.48) is not very great for chemicals in the molecular
weight range of 100-400. Second, because the average molecular weight
of chemicals in the data base used to determine equation (4.48) is in
the range of 100-400, it is clear that solubilities predicted by equation
(4.48) will be approximately an order of magnitude lower than those
predicted by equation (4.43).
A comparison of measured solubilities (in molarity units, M) with
those predicted by the equations of Kenaga and Goring and of Yalkowsky
is shown in Table 4.5 for a series of chlorinated methanes and ethanes.
Note that all the chemicals listed in Table 4.5 (except hexachloroethane,
which sublimes) are liquid at 25 C. Furthermore, is is clear from
Table 4.5 that equation (4.43) of Yalkowsky predicts the aqueous solu-
bility of chlorinated methanes and ethanes very accurately, whereas the
corresponding prediction of equation (4.42) is an order of magnitude
lower. Table 4.6, which compares calculated and measured solubilities
for some low melting point aromatics, further supports these conclusions.
The cause of this discrepancy becomes clear when we examine the con-
trasting methods and data bases used by Kenaga and Goring and by Yalkowsky
to develop their correlations. Kenaga and Goring empirically correlated
K with the solubility of a set of chemicals, most of which are solid
at 25 C. In other words, Kenaga and Goring implicitly used a solid
solute reference state; consequently, their correlation equation cannot
accurately predict the solubility of a chemical that is liquid at 25 C.
290
-------
-2
-3
-5
-7
-8
Kenaga and Goring
(log xs = -0.922 log
Yalkowsky ____
( log xs = -1.08 log K
-1.04)
xs = Mole Fraction Solubility
MW = Molecular Weight
I _ I
MW = 1
MW= 10
MW » 100
MW = 200
MW - 400
1
log K
ow
SA-6729-11
FIGURE 4.4 COMPARISON OF SOLUBILITY - K,^, EQUATIONS FOR LIQUID SOLUTES
291
-------
Table 4.5
CALCULATED VERSUS MEASURED SOLUBILITIES FOR CHLORINATED METHANES AND ETHANES
NJ
VO
ho
Chloromethane
Dichloromethane
Chloroethane
1,1-Dichloroethane
Trichloromethane
1,1.2-Trlchloroethane
1,1,1-Trlchloroethane
1,1,2,2-Tetrachloroethane
Tetrachloromethane
Hexaehloroethane
mp
log S
(M)
w
J-Og K.
6 OW
0.95
1.26
1.49
1.80
1.96
2.07
2.50
2.66
2.96
4.62
<°C)
-98
-95
-136
-97
-64
-37
-30
-36
-23
Sublimes
Kenaga and Goring
-1.4
-1.87
-2.03
-2.45
-2.67
-2.84
-3.25
-3.48
-3.70
-5.45
Yalkowsky
-0.32
-0.66
-0.91
-1;24
-1.41
-1.53
-2.00
-2.17
-2.49
-4.29
Measured
-0.89
-0.80
-1.05
-1.25
-1.16
-1.47
-2.27
-1.76
-2.29
-3.68
-------
Yalkowsky, on the other'hand, explicitly used a liquid solute reference
state. To calculate the solubilities of chemicals that are solid at
25 C, Yalkowsky included an entropy of melting correction term. Thus
the equation of Yalkowsky, assuming accurate known values of the entropy
of fusion C5Sf) and melting point (T _), is equally valid for liquid
and solid solutes.
As discussed earlier, if two solutes are identical except that one
is a liquid and the other is a solid in its pure state at 25°C, then the
solid will be less soluble than the liquid by a factor of
exp [-2.303(ASf/1360)(mp-25)] (4.49)
where AS,. is the entropy of fusion and mp is the melting point ( C) .
If AS. is constant, then it is clear from equation (4.46) that solu-
bility decreases as the melting point increases. Assuming ASf = 13.6
entropy units and converting mole fraction solubilities to molarity
units, Figure 4.5 illustrates that equation (4.43) of Yalkowsky, in
contrast with equation (4.42) of Kenaga and Goring, successfully predicts
the decrease in solubility with increase in melting point for a-, 6-,
5-, and y-
Figure 4.5 also indicates that implicit in equation (4.42) of
Kenaga and Goring is an empirical average of the solid solute correction
term. Because the solubilities of liquid solutes predicted by equation
(4.42) are approximately an order of magnitude lower than measured values,
we can assume that this average correction term is approximately equal
to 0.10, which is the dashed line in Figure 4.3. Thus, the predicted
solubilities of equation (4 .42) should approximate those of Yalkowsky
and measured values for solutes with melting points in the 100 to 200 C
temperature range. Figure 4.6 illustrates, in fact, that for solutes
with an approximate molecular weight of 150, an entropy of fusion of
13.6 and a melting point of 125°C, the correlation equations of Yalkowsky
and of Kenaga and Goring are similar. Moreover, Table 4.7 illustrates
293
-------
Table 4.6
CALCULATED VERSUS MEASURED SOLUBILITIES FOR LOW MELTING POINT AROMATICS
to
Nitrobenzene
Benzene
Toluene
Chlorobenzene
Ethylbenzene
1,2-Dlchlorobenzene
log K
6 ow
1.87
2.13
2.79
2.84
3.34
3.56
mp
5.6
5.5
-95
-45
-94.9
-17
log
Kenaga and Goring
-2.63
-2.63
-3.35
-3.48
-3.92
-4.26
•woo
Yalkowsky
-1.32
-1.60
-2.31
' -2.37
-2.90
-3.14
Measured
-1.82
-1.64
-2.24
-2.37
-2.85
.-3.00
-------
-2.0
-3.0
~ -4.0
S
CO
S"
~ -5.0
-6.0
-7.0
Yalkowsky
—| Kenaga and Goring
• Measured
5 - BHC
7 - BHC
a- BHC
- BHC _
1
I
50 100 150 200 250
MELTING TEMPERATURE (°C)
300
350
SA-6729-12
FIGURE 4.5 SOLUBILITIES OF HEXACHLOROCYCLOHEXANES (a-. 0-,6-,7-BHC)
AS A FUNCTION OF MELTING TEMPERATURE
295
-------
-3
-5
-7
Kenaga and Goring
log xs • -0.922 log KOW -0.56 - log MW
MW = 150
Yalkowsky
log xs - -1.08 log Kow -1.04 -[(mp - 25)ASf/1360]
ASf = 13.6 mp = 125°C
I I I I I
1
2 3
log K
6
SA-6729-13
FIGURE 4.6 COMPARISON OF SOLUBILITY - KOW EQUATIONS FOR SOLID SOLUTES
296
-------
Table 4.7
CALCULATED VERSUS MEASURED SOLUBILITIES FOR SELECTED PESTICIDES
N)
VO
Lindane
Aldrln
Chlordane
ODD
DDT
log K
b ow
3.89
5.30
5.48
6.20
6.91
MP
113
104
108
112
109
log
Kenaga and Goring
-4.85
-6.24
. -6.46
-7.04
-7.74
S (M)
w
Yalkowsky
-4.38
-5.80
-6.04
-6.85
-7.59
Measured
-4.40 to -5.15
-6.30 to -7.35
-5.30 to -6.85
-6.5 to -7.2
-6.6 to -8.5
-------
that for selected pesticides with melting points around 110 C the cor-
4
relations of Yalkowsky and of Kenaga and Goring compare equally well
with measured values.
Figure 4.5 also suggests that solubilities predicted from equation
C4.42) of Kenaga and Goring will become progressively higher relative
to measured values as the melting temperature increases above 200°C.
Table 4.8 indicates that, indeed, measured solubilities of chemicals
with melting points above 200 C systematically fall below those pre-
dicted by Kenaga and Goring.
In summary, equation (4.42) of Kenaga and Goring should be re-
stricted to chemicals with melting points in the 100° to 200°C range,
but equation C4.43) of Yalkowsky, because it includes a melting point
correction factor is not limited by melting point restrictions.
K - S . To compare equation (4.7) with equations (4.45) and
(4.46), it is again necessary to assume an average molecular weight
for the correlation equation of Kenaga and Goring. If an average
molecular weight of 200 is-assumed, converting equations (4.7) and
(4.45) to mole fraction solubility units gives
log K = - 0.55 log x - 0.23 (Kenaga and Goring, 1978) (4.50)
Qd S
log K = - 0.56 log x - 0.04 (.Chiou et al., 1979) (4.51)
log K = - 0.54 log x + 0.44 (Karickhoff et al., 1979) (4.46)
OC S
Several observations can be made about these equations. First,
the similarity of equations (4.50) and (4.51) is remarkable, consider-
ing the contrasting data bases used by Kenaga and Goring and by Chiou
et al. to determine their correlation coefficients. In fact, equations
(4.50), (4.51), and (.4.46) may all be written in the form
K = (constant) x-0.55(±0.01) (4.52)
oc
298
-------
Table 4.8
AQUEOUS SOLUBILITIES OF HIGH MELTING POINT CHEMICALS
Solubilities
Point
Chemical Name
Benzo[k]fluoranthene
Anthracene
Benzo[g,h,i]perylene
Chrysene
Dibenz[a,h]anthracene
TCDD
B-BHC
217
219
222
258
270
303
309
Measured
5.6 x 10
0.045
2.6 x 10
1.8 x 10
,-4
~4
~4
~3
5 x 10
2 x 10
0.24
"4
Predicted by
Equation (4.42)'
0.04
1.2
0.015
0.1
9 x 10
~3
7.5 x 10
4.0
"3
Kenaga and Goring (1978)
299
-------
It is not clear why the solubility coefficient'of -0.55(±0.01) should
appear in each of these correlations. If as expected from the above
discussions [see equations (4.3), (4.42), and (4.43)],
log K = a log K + constant (4.53)
oc ow
and
log K = - a log x + constant (4.54)
where a •*• 1, then by substituting equation C4.54) into equation (4.53)
2
log K = - a log x + constant (4.55)
•* - 1.0 log x + constant
s
It is also apparent that none of these three equations accounts for
the variation in solubility and hence variation in K value with the
J oc
melting point of the adsorbed chemical. The difference in adsorption
behavior between solid and liquid solutes, in general, has been well
documented in the literature (see, for example, Kipling, 1965). In fact,
Roe (.1975) has accounted for this difference in terms of the solid solute
correction factor discussed earlier in this report. Karickhoff et al.
(.1979), in discussing their relatively poor correlation of K with x
(.compared with their excellent correlation of K with K ), mention
^ oc ow '
that a correction term is probably needed in equation (4.40) to account
for the enthalpy of fusion of the chemicals they studied.
K_ - K . The partitioning of organic chemicals has recently been
a OW
reviewed by Baughman and Paris (1981), who noted the paucity of reliable
data available for correlating K_ with other partitioning parameters.
B
For the chemicals in Section 3, the following equation was used to cal-
culate K_
K_ - 0.16 K (.4.8)
B ow
300
-------
which is the simplified version of the equation given by Baughman and
Paris (1981),
log Kj = 0.907 log KQW - 0.21 (4.56)
The reader is referred to the above review for an excellent exposition
on the problems of reliably measuring K_ and the use of correlation
is
equations to calculate K,, from S or from K or K data.
B w oc ow
4.4 CALCULATION OF K FROM STRUCTURAL PARAMETERS
ow
The thermodynamics of partitioning of a chemical solution between
octanol and water phases was discussed in 4.3.1, and the use of the
octanol/water partition coefficient, K , for calculating S , K and
* ow s w' oc
K_ was described in Section 4.3.2. Although K is the symbol used by
a ow
many scientists for this partition coefficient, earlier literature and
some current medical toxicology literature has commonly referred to the
logarithm value of K as "log P" (Hansch and Leo, 1979). For discussion
ow
in this section only, the log P nomenclature will be used instead of
log K , although the K term will be used.
ow ow
The K data on the data sheets in Section 3 were calculated using
ow °
a computer program developed at SRI; it uses the FRAGMENT method for
calculating log P values (Hansch and Leo, 1979). The theory and pro-
cedures for these calculations are discussed in detail in that reference.
Briefly, the method assumes that select groups of atoms in a molecule
can be considered fragments, each of which contributes to the total log
P. value in an additive manner
•,>
n
log P « Z a f . , . (4.57)
. n n
where a is the number of occurrences of fragment f of structural type n.
Values of f have been empirically derived from the vast body of log P
data available in the literature. Since the calculation of log P values
301
-------
for complex molecules can be time-consuming and subject to numerous cal-
culation errors, the FRAGMENT calculation method and the data base for
fragment values have been incorporated into a computer program using the
*
PROPHET computer network. The log P data are generated by first enter-
ing the structure on a graphic tablet. The log P program then uses an
ordered substructure search routine to obtain fragment values for frag-
ments of the molecular structure. Fragments are used, rather than atoms,
because atomic contributions to log P vary with certain structural en-
vironments. The program then adds the fragment values to obtain log P
values. It also identifies where the log P calculation may be incomplete
because of the absence of values for particular fragments or because
polar interactions must be accommodated by manual calculations. The log
P program is under continuing development and evaluation at SRI and
other laboratories .-
The manual calculation .of log P values using the FRAGMENT method
is already established as a valid method for obtaining these data (Hansch
and Leo, 1979). The calculations are, of course, subject to errors
arising from subtle structural differences that are not recognized or
cannot be accounted for when obtaining empirical values for the molecular
fragments. In fact, the primary source of error is the original data
on which the fragment values are based. The lack of reliable data is
also a dilemma for verification of calculated log P values.
As an indicator of the accuracy of the log P calculation program
Table 4.9 compares the K values recently published by Hassett et al.
ow
"(1980) with the K values calculated by the log P program. Although
- ow
;the chemicals are not among the organic priority pollutants, they do
^represent some of the best K data currently available. The calculated
ow
:and measured K values agree within the factor of two for 8 of the 14
' ow °
*PROPHET is a NIH resource available to biological and chemical
scientists on a time-share basis. Information on the log P/PROPHET
system can be obtained from Dr. Howard L. Johnson at SRI.
302
-------
Table 4.9
CORRELATION OF MEASURED AND CALCULATED VALUES OF K
ow
Computer-Calculated
_ , Measured K ± S.D.a K b
Compound ow ow r
Pyrene 124,000 ± 11,000 79,400 1.6
7,12-Diraethylbenz[a]anthracene 953,000 ± 59,000 871,000 1.1
Dibenzfa,h]anthracene 3,170,000 ± 883,000 5,890,000 0.54
3-Methylcholanthrene 2,632,000 ± 701,000 9,330,000 0.28
Dibenzothiophene 24,000 ± 2,200 33,900 0.71
0 Acrldine 4,200 ± 940 2,570 1.6
u>
o
LO
13H-Dibenzo[a,i]carbazole 2,514,000 ± 761,000 692,000 3.6
Acetophenone 38.6 ± 1.2 38.9 0.99
1-Napthol 700 ± 62 417 1.7
Benzldlne 46.0 ± 2.2 35.5 1.3
2-Aminoanthracene 13,400 ±930 1,660 8.1
6-Amlnochryaene 96,600 ± 4,200 24,000 4.0
Anthracerie-9:-carboxyllc acid 1,300 ± 130 15,500 0.08
3 Hassett et al. (1980).
b Ratio of measured K to calculated K
ow ow
-------
compounds listed and agree within a factor of five for 12 of the 14
compounds. It is also significant to note that the last three compounds
in Table 4.9 show the most disagreement between calculated and measured
K values, and these compounds are large molecules containing groups
that may participate in H-bonding interactions.
In general, the accuracy of log P calculations by this method
closely approaches the accuracy of experimental determinations performed
over the last ten or twenty years because the fragment values were
derived largely from those experimental data (by regression analysis)
and incorporate the same experimental errors. It is not uncommon for
measured log P values for a given compound in the literature to vary
by 1 to 2 units; this corresponds to a factor of 10 to 100 in measured
K variation.
ow
304
-------
4.5 REFERENCES
Baughman, G. L., and D. F. Paris. 1981. Microbial Bioconcentratlon
of Organic Pollutants from Aquatic Systems - A Critical Review.
Critical Reviews in Microbiology, January 1981.
Chiou, C. T., L. J. Peters, and V. H. Freed. 1979. A Physical Concept
Of Soil-Water Equilibria for Nonionic Organic Compounds. Science, 206,
831.
Hansch, C., and A. Leo. 1979. Substituent Constants for Correlation
Analysis in Chemistry and Biology (Wiley-Interscience, New York)
Karickhoff, S. W., D. S. Brown, and J. A. Scott. 1979. Sorption of
Hydrophobic Pollutants on Natural Sediments. Water Research 13, 241.
Kenaga, E. E., and C. A. I. Goring. 1978. Relationship Between Water
Solubility. Soil-Sorption, Octanol-Water Partitioning and Bioconcen-
tration of Chemicals in Biota. ASTM, Third Aquatic Toxicology Symposium,
October 17-18, New Orleans, LA
Kipling, J. J. 1965. "Adsorption From Solutions of Non-Electrolytes",
(Academic Press, London).
Lewis, G. L., and M. Randall. 1961. "Thermodynamics", revised by K. S.
Pitzer and L. Brewer, (McGraw-Hill, New York).
Roe, R. J. 1975. Adsorption of Solid Solutes from Solution: Application
of the Multilayer Theory of Adsorption. J. Colloid Interface Sci.,
10, 64.
Yalkowsky, S. H. and S. C. Valvani. 1980. Solubility and Partitioning I:
Solubility of Nonelectrolytes in Water. J. Pharm. Sci.,_69_, 912.
305
-------
TECHNICAL REPORT DATA
(Please read Instructions on the reverse before completing)
1. REPORT NO.
OHEA-E-057
2.
3. RECIPIENT'S ACCESSION NO.
4. TITLE AND SUBTITLE
Data Acquisition for Environmental Transport and Fate
Screening
5. REPORT DATE
February 1984
6. PERFORMING ORGANIZATION CODE
7. AUTHOR(S)
H.M. Jaber, VI. R. Mabey, A.T. Liu, T.W. Chou,
H.L. Johnson, T. Mill, R.T. Podoll, and J.S. Winterle
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Project Report 4/81-9/83
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Physical properties, equilibrium, and kinetic constants for evaluating the trans-
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US Environmental Protection Agency's Office of Solid Waste have been obtained from
the literature and calculated from theoretical or empirical relations. Values for
selected physical properties such as melting point, boiling point, vapor pressure,
water solubility, and octanol/water partitioning, and for rate constants such as
hydrolysis, microbial degradation, photolysis, and oxidation are listed for each
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between water solubility, octanol/water partition coefficients, and partition
coefficients for sediment and biota is presented.
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EPA Form 2220-1 (Rev. 4-77) (R.v.rse)
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