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EC number: 701-197-2
CAS number: -
Calculation with AOPWIN v1.92 (EPIWIN software by US-EPA), 12-hr day with OH concentration of 1.5E6 OH/cm³ at 25 °C:Component with chlorine: overall gas-phase reaction constant: 57.52 E-12 cm³/molecules-sec (= 0.00000497 cm³/molecules-day), with a half-life of 2.23 hoursComponent without chlorine: overall gas-phase reaction constant: 54.44 E-12 cm³/molecules-sec (= 0.00000470 cm³/molecules-day) with a half-life of 2.36 hours
The phototransformation in air of the test
substance was determined by the computer program AOPWIN v1.92 (EPIWIN
software) by US-EPA (Chemservice S.A., 2012). This tool estimates the
gas-phase reaction rate for the reaction between the most prevalent
atmospheric oxidant (hydroxyl radicals) and a substance. For olefins and
acetylenes the gas-phase ozone radical reaction rates are estimated as
well. Additional information is given by the program if nitrate radical
reaction will be important. The assumed average hydroxyl radical and
ozone concentration are automatically used to calculate the atmospheric
half-live for the chemical of interest.
the test substance the
results differ only a little depending if chlorine belongs to the main
component or not.With
overall OH rate constant (gas-phase reaction constant) of 57.52
E-12 cm3/molecules-sec and a half-life of 0.19 days (2.23 hours) were
calculated, assuming a 12-hr day with an OH concentration of 1.5 E6
OH/cm3. No ozone reaction as well as no nitrate radical reaction is
estimated for the compound. “Hydrogen Abstraction” (57.38 E-12
cm3/molecule-sec) and “Reaction with N, S and –OH” (0.14 E-12
cm3/molecule-sec) were detected for the substance.Without
chlorine, the overall OH rate constant results in 54.44 E-12. The
half-life will be also in the same magnitude with 0.20 days (2.36
hours), assuming the same OH rate constant for a 12-hr day. In this case
“Hydrogen Abstraction” gives a value of 54.44 E-12 cm3/molecule-sec.All
calculations were performed supposing a surrounding temperature of 25 °C.
No GLP criteria are applicable for the usage
of this tool, but due to the fact that this is a scientifically accepted
calculation method the estimation performed is reliable with
restrictions and can be used for the chemical safety assessment.
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