US EPA

660158 

Journal Article 

Estimation of gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital calculations 

Klamt, A 

1993 

Yes 

Chemosphere
ISSN: 0045-6535
EISSN: 1879-1298 

BIOSIS/93/19678 

Chemosphere 

26 

7 

1273-1289 

English 

10.1016/0045-6535(93)90181-4 

WOS:A1993KY87800003 

BIOSIS COPYRIGHT: BIOL ABS. A new molecular orbital based estimation method for the rate constants of degradation of organic compounds by hydroxyl radicals is introduced. It covers the three most important reaction mechanisms, i.e. the addition to carbon double bonds, the addition to aromatic rings and the hydrogen abstraction from aliphatic carbon atoms. The new method is more generally applicable and in wide areas more accurate than the well-known estimation algorithm introduced by Atkinson. Thus it should become a valuable tool for the estimation of OH-radical rate constants, which are important parameters for the ecological screening of organic compounds. 

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