Determination of rates of reaction in the gas-phase in the troposphere. Theory and practice. 5. Rate of indirect photoreaction
The document contains a critical review of the Atmospheric Oxidation Computer Program (AOP) for estimating the second-order rate constant k[sub OH] for the reaction of an organic chemical with hydroxyl radicals in the gas-phase in the troposphere. AOP is being used to regulate industrial chemicals under Sections 4 and 5 of the Toxic Substances Control Act. It describes the computerization of the structure/reactivity relationships of Atkinson of the University of California/Riverside by Syracuse Research Corporation. The only input needed to operate AOP is the SMILES notation, a computerized notation of the molecular structure of the chemical. The computer program will estimate k(sub OH) and the associated halflife for the reaction of organic chemicals in the atmosphere. AOP will also list an experimental value of k[sub OH] if it is available in the scientific literature.
- Research Organization:
- Environmental Protection Agency, Washington, DC (United States). Office of Pollution, Prevention, and Toxics
- OSTI ID:
- 6728128
- Report Number(s):
- PB-93-149334/XAB; EPA-744/R-93/001
- Resource Relation:
- Other Information: See also Part 4, PB--92-150382
- Country of Publication:
- United States
- Language:
- English
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Determination of rates of reaction in the gas-phase in the troposphere. Theory and practice. 3. Rate of indirect photoreaction
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Related Subjects
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
TROPOSPHERE
ATMOSPHERIC CHEMISTRY
ATMOSPHERIC CIRCULATION
AIR POLLUTION
CHEMICAL ANALYSIS
COMPUTERIZED SIMULATION
DOCUMENTATION
FORECASTING
HYDROXYL RADICALS
HYPOTHESIS
INPUT-OUTPUT ANALYSIS
MOLECULAR STRUCTURE
OXIDATION
REACTION KINETICS
STRUCTURE-ACTIVITY RELATIONSHIPS
TOXIC SUBSTANCES CONTROL ACT
TOXICITY
CHEMICAL REACTIONS
CHEMISTRY
EARTH ATMOSPHERE
ECONOMIC ANALYSIS
ECONOMICS
KINETICS
LAWS
POLLUTION
RADICALS
SIMULATION
540120* - Environment
Atmospheric- Chemicals Monitoring & Transport- (1990-)
990200 - Mathematics & Computers