United States
Environmental Protection
Agency
Environmental Research
Laboratory
Athens, GA 30613-0801
Research and Development
EPA/600/S3-91/045 Aug. 1991
EPA Project Summary
FATE, The Environmental Fate
Constants Information System
Database
Heinz P. Kollig, Karen J. Hamrick, and Brenda E. Kitchens
A new online database, designated
the FATE database, has been developed
for the Interactive retrieval of kinetic and
equilibrium constants that are needed
for assessing the fate of chemicals in the
environment. The database contains
values for 12 parameters, but may not
contain a value for each parameter for
each chemical. As of June 1991, the
database contained values for about
200 chemicals. Unique features of the
database include experimental data that
are extracted only from primary refer-
ences, and pertinent experimental con-
ditions that are entered into the data-
base to assure the user of the credibility
and applicability of a value. A newly
developed computer program Is used to
extrapolate hydrolysis rate constants to
a standard format. Acidic, basic, and
neutral contributions are combined to
calculate the overall hydrolysis rate con-
stant, k, and the half-life of the chemical
at 25°C and pH7. The data are also
reported as second-order acidic and
basic rates and a first-order neutral rate
at 25°C. Products of transformation are
listed for degradation processes when
available. A newly developed computer-
ized expert system will be applied to
compute accurate fate constant values.
The expert system has the capability of
crossing chemical boundaries to cover
all organic compounds.
This Project Summary was developed
by EPA's Environmental Research Labo-
ratory, Athens, GA, to announce key
findings of the research project that Is
fully documented In a separate report of
the same title (see Project Report order-
Ing Informational back).
Overview
The FATE database system consists of
three data files. The CAS file contains CAS
numbers (Chemical Abstract Service), mo-
lecular formulae, SMILES notations (Sim-
plified Molecular Identification and Line Entry
System), and chemical and common names.
The REF file contains reference numbers
and complete citations. The FATES file is
cross-referenced to the other files and con-
tains the data for the fate parameters.
The fields for entry of the 12 fate con-
stants in the data base are shown in Table
1.
Data Sources
The open literature is the source of pri-
mary reference for the experimental data
included in the FATE database.
Fate constant data for some of the 12
processes are estimated by our staff with
computational techniques, using the
SMILES notation to define the molecular
structure of a chemical. We use the QSAR
(Quantitative Structure-Activity Relation-
ships) System and SPARC (SPARC Per-
forms Automated Reasoning in Chemistry)
for estimating data.
The QSAR system contains estimation
routines that have been modified from pub-
lished routines. It can be searched by CAS
number or SMILES notation and provides
the estimated values in a table format.
The expert system SPARC uses compu-
tational algorithms based on fundamental
chemical structure theory and allows esti-
mation of values for any parameter that
depends upon molecular structure. Unlike
methods based on property-reactivity cor-
relations, this capability crpsses chemical
family boundaries to cover all organic com-
pounds. SPARC eventually will contain es-
timation routines for most, if not all, of the 12
parameters that are included in the FATE
database.
A sample report for the hydrolysis rate
constant, k,,, for 1,1,2,2-tetrachloroethane,
CAS number [79-34-5] is provided in Figure
Printed on Recycled Paper
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Table 1. Entry Fields in FATE Database
Fate Symbol Fate parameter
code
04 Hc Henry's law constant
05 kh Hydrolysis rate con-
stant
06 pKt ionization constant
®7 KB, octanol/water partition
coefficient
08K Kx organic-carbon-nor-
malized sediment/wa-
ter partition coefficient
10 kd direct (aqueous) pho-
tolysis rate constant
11 Kp sediment/water parti-
tion coefficient
13 Pv vapor pressure
14 Sw water solubility
21 eA molar absorptivity
26 r aqueous photolysis
reaction quantum
yield
27 ^ biodegradation rate
constant
Fate Data, References
PF7to scroll backward
as of 12/26/90
RETURN to go forward
Page 1
PF3 to abort report
CAS Number: 79345 FATE Code: 05 FATE Reference: COOOO0165
Analytical Method: GLC Estimating Program:
Medium: buffered dist. H20 pH: see comments
Experimental Temperature: 95.0CPC
Products: [79-01-6]
Comments: 1st order rates were meas. over the pH range 5 to 9 at 11 temp.
Data were extrapolated to 1st and 2nd order rates at 25° C with the
RATE program. Ea(base) was estimated as 21.2 kcal/mol or 88.8
kJ/mol.
half-life
k(acid)
k(base)
k(h), pH7
k(neutral)
98 day
0.0/M-yr
2.6E7/M-yr
2.6/yr
0.0/yr
(25°C)
(2SPC)
(25°C)
(25°C)
(2SPC)
Fate Reference: C00000165
Authors: Cooper, William J..; Mehran, Mostafa;
Rlusech, David J.; Joens, Jeffrey A.
Date: 1987
Title: Abiotic transformation ofhalogenatedorganics. 1. Elimination reac-
tion of 1,1,2,2-tetrachloroethane and formation of 1,1,2-
trichloroethene.
Citation: Environ. Sd. Technol. 21(11):1112-1114.
Figure 1. Hydrolysis rate constant report for 1,1,2,2-trichloroethene.
•&U.S. GOVERNMENT PRINTING OFFICE: 1991 - 548-028/40055
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ThB EPA author, Heinz P. Kolllg (also the EPA Project Officer, see below) and Brenda
E Kitchens are With the Environmental Research Laboratory, Athens, GA 30613-
0801. Karen J. Hamrkk is with Computer Sciences Corp., Athens, GA 30613-0801.
The complete report, entitled "FATE, The Environmental Fate Constants Information
System Database," (OrderNo. PB91- 216 192/AS; Cost: $15.00, subject to change)
will be available only from:
National Technical Information Service
5285 Port. Royal Road
Springfield, VA 22161
Telephone: 703-487-4650
The EPA Project Off her can be contacted at:
Environmental Research Laboratory
U.S. Environmental Protection Agency
Athens, GA 30613-0801
Untied States
Environmental Protection
Agency
Center for Environmental
Research Information
Cincinnati, OH 45268
BULK RATE
POSTAGE & FEES PAID
EPA
PERMIT No. G-35
Official Business
Penalty for Private Use $300
EPA/600/S3-91/045
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