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Estimation Program Interface (EPI) Suite
What Does EPI Suite ™ Do?
• The EPI (Estimation Programs Interface) Suite™ is a Windows®-based
suite of physical/chemical property and environmental fate estimation programs
developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse
Research Corporation (SRC). EPI
Suite™ uses a single input to run the following estimation programs: KOWWIN™,
AOPWIN™, HENRYWIN™, MPBPWIN™, BIOWIN™, BioHCwin,
KOCWIN™, WSKOWWIN™, WATERNT™, BCFBAF™, HYDROWIN™,
KOAWIN and AEROWIN™, and the fate models WVOLWIN™, STPWIN™
and LEV3EPI™. ECOSAR™, which
estimates ecotoxicity, is also included in EPI Suite™.
• EPI Suite™ is a screening-level tool and should not be used if
acceptable measured values are available.
•A clear understanding of the estimation methods and their appropriate application is very important. Click on the Help tab in EPI Suite™ for detailed information on the methods and models in it.
How Do the Individual Models that Make up EPI Suite™ Work?
• KOWWIN™:Estimates the log octanol-water partition
coefficient, log KOW, of chemicals using an atom/fragment
contribution method.
• AOPWIN™: Estimates the gas-phase reaction rate for the
reaction between the most prevalent atmospheric oxidant, hydroxyl radicals, and
a chemical. Gas-phase ozone radical reaction rates are also estimated for
olefins and acetylenes. In addition, AOPWIN™ informs the user if nitrate
radical reaction will be important. Atmospheric half-lives for each chemical
are automatically calculated using assumed average hydroxyl radical and ozone
concentrations.
• HENRYWIN™: Calculates the Henry’s Law constant
(air/water partition coefficient) using both the group contribution and the
bond contribution methods.
• MPBPWIN™: Melting point, boiling point, and vapor pressure
of organic chemicals are estimated using a combination of techniques.
Included is the subcooled liquid vapor pressure, which is the vapor pressure a
solid would have if it were liquid at room temperature. It is important
in fate modeling.
• BIOWIN™: Estimates aerobic and anaerobic biodegradability
of organic chemicals using 7 different models.
Two of these are the original Biodegradation Probability Program
(BPP™). The seventh and newest
model estimates anaerobic biodegradation potential.
• BioHCwin: Estimates biodegradation half-life for compounds
containing only carbon and hydrogen (i.e. hydrocarbons).
• KOCWIN™: Formerly called PCKOCWIN™, this program
estimates the organic carbon-normalized sorption coefficient for soil and
sediment; i.e. KOC. KOC
is estimated using two different models: the Sabljic molecular connectivity
method with improved correction factors; and the traditional method based on
log KOW.
• WSKOWWIN™: Estimates an octanol-water partition
coefficient using the KOWWIN™ program, then estimates a chemical’s
water solubility from this value and applicable correction factors if any.
• WATERNT™: Estimates water solubility directly using a
"fragment constant" method similar to that used in the KOWWIN™
program.
• BCFBAF™: Formerly called BCFWIN™, this program
estimates fish bioconcentration factor and its logarithm
using two different methods. The first
is the traditional regression based on log KOW plus any applicable
correction factors, and is analogous to the WSKOWWIN™ method. The second is the Arnot-Gobas method, which
calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of
apparent metabolism half-life in fish, and estimates BCF and BAF for three
trophic levels.
• HYDROWIN™: Estimates aqueous hydrolysis rate constants and
half-lives for the following chemical classes: esters, carbamates, epoxides,
halomethanes, selected alkyl halides, and phosphorus esters. Estimates rate constants for acid- and
base-catalyzed hydrolysis, but with the exception of phosphorus esters, not
neutral hydrolysis. In addition,
HYDROWIN™ identifies a variety of chemical structure classes for which
hydrolysis may be significant (e.g. carbamates) and gives relevant experimental
data.
• KOAWIN: Estimates KOA, the octanol/air partition
coefficient, using the ratio of the octanol/water partition coefficient (KOW)
from KOWWIN™ and the dimensionless Henry's Law constant (KAW)
from HENRYWIN™. KOA has
multiple uses in chemical assessment.
• AEROWIN™: Estimates the fraction of airborne substance
sorbed to airborne particulates, i.e. the parameter phi (φ), using three
different methods. AEROWIN™ results are also displayed with
AOPWIN™ output as an aid in interpretation of the latter.
• WVOLWIN™: Estimates the rate of volatilization of a
chemical from rivers and lakes; and calculates the half-life for these two
processes from their rates. The model makes certain default assumptions with
respect to water body depth, wind velocity, etc.
• STPWIN™: Using several outputs from EPI Suite™, this
program predicts the removal of a chemical in a typical activated sludge-based
sewage treatment plant. Values are given
for total removal and three processes that may contribute to removal:
biodegradation, sorption to sludge, and air stripping. The program assumes a standard system design
and set of default operating conditions.
• LEV3EPI™: This program contains a level III multimedia
fugacity model and predicts partitioning of chemicals among air, soil,
sediment, and water under steady state conditions for a default model
"environment". Some (but not
all) system default values can be changed by the user.
• ECOSAR™: Estimates the toxicity of chemicals discharged to
water. ECOSAR™ predicts toxicity
to fish, aquatic invertebrates and algae using an extensive set of
structure-activity relationships (SARs).
The program estimates a chemical's acute (short-term) toxicity and, when
available, chronic (long-term or delayed) toxicity.
What Do I Need to Use EPI Suite™?
• EPI Suite™ requires only a single input, a representation
of the chemical structure in SMILES notation. SMILES means "Simplified Molecular
Information and Line Entry System." A description of this system is available with
the EPI Suite™ program. Entry of SMILES via a linked file of CAS
numbers (the SMILECAS file) is also
possible; as is entry by chemical name using the Name Lookup function.
How Are EPI Suite™ Data Used?
• EPI Suite™ provides users with screening-level estimates of
physical/chemical and environmental fate properties. These properties are the building blocks of
exposure assessment. Before using EPI
Suite™, users should first determine whether any suitable data are
available from the literature (e.g., Merck Index, Beilstein). This is facilitated by a database of
>40,000 chemicals (called PHYSPROP©) that is included in the EPI
Suite™ software. Dermwin™, a
program that estimates the dermal permeability coefficient Kp, is
included in EPI Suite™.
ECOSAR™ is a program that predicts aquatic toxicity and is
included in EPI Suite™.
ECOSAR™ can also be downloaded as a separate program from the ECOSAR home
page.
Has EPI Suite™ been peer reviewed?
Individual estimation programs and/or their underlying predictive methods and
equations have been described in numerous journal articles in peer-reviewed
technical journals. The full reference citations are given in the Help
files for the individual programs. In addition, EPI Suite™ has
undergone detailed review by a panel of EPA’s independent Science Advisory
Board (SAB) (http://yosemite.epa.gov/sab/sabpeople.nsf/WebCommittees/BOARD),
and the September 2007 report can be downloaded from http://www.epa.gov/sab/panels/epi_suite_review_panel.htm.
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PLEASE NOTE: the items mentioned at this page are in Adobe's Portable
Document Format (PDF). To view or print them you will need to have the Adobe
Acrobat Reader program installed on your computer. The Reader can be downloaded
and used with no charge; for
more information at EPA about PDF files.
Citing EPI Suite™
Full reference citations for the individual programs are given in the Help
files for the individual programs. Cite the software itself as follows:
US EPA. [2009 or insert current year]. Estimation Programs Interface
Suite™ for Microsoft® Windows, v 4.00 or insert version used].
What Type of Computer System Do I Need?
EPI Suite v4.00 runs on Windows NT®, Windows XP/XP Professional®, and Windows
Vista®. All of the individual programs
and help files also work correctly on Windows 95® and 98® when opened from
within the EPI Suite folder, but users of the interface program may encounter
error messages.
What's New?
• Description of Updates for EPI Suite Version 4.00 (January, 2009)
Copyright Notice; Terms and Conditions of Use:
© 2000-2009 U.S. Environmental Protection Agency for EPI Suite™ and all component programs except for BioHCWIN and KOAWIN.
Except for the BioHCWIN and KOAWIN models, EPI Suite™ and the individual programs included within the software
are owned by the U.S. Environmental Protection Agency and are protected by
copyright throughout the world. Permission is granted for individuals to download
and use the software on their personal and business computers. Users may not
alter, modify, merge, adapt, distribute, or prepare derivative works from
the software. Users may not remove or obscure copyright, trademark, or proprietary
notices on the program or related documentation. EPI Suite™ and the
names of the individual programs contained therein are trademarks owned by the
U.S. Environmental Protection Agency.
Who Can I Call for More Information?
For more information about the model, please contact:
Dr. Robert Boethling
U.S. Environmental Protection Agency
1200 Pennsylvania Ave., N.W. (Mail Code 7406M)
Washington, DC 20460
Phone # (202) 564-8533
e-mail:Bob Boethling
For Technical Support and Training on EPI Suite™, please contact:
Dr. Philip Howard
Syracuse Research Corporation
301 Plainfield Road
Syracuse, NY 13212
(315) 452-8417
e-mail:Dr. Philip Howard