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Environmental fate & pathways

Phototransformation in air

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Reference
Endpoint:
phototransformation in air
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
This organic substance is expected to have a short-life in air because of the reaction with hydroxyl radicals, by starting on its double carbon bond and its acetate ester function.
In consequence, it appears as acceptable to use the AOPWIN prediction to assess this endpoint.
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR AOPWIN prediction
DT50:
38.222 min
Test condition:
Reaction with ozone
Key result
DT50:
1.095 h
Test condition:
Reaction with hydroxyl radicals
Validity criteria fulfilled:
yes
Conclusions:
Degradation of item in air can be concluded as rapid, as half-life of item is estimated by AOPWIN, for reaction with hydroxyle radicals and ozone, as equal to 1.095 hours and 38.222 minutes, respectively.
Executive summary:

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction = 4.0086 E-12 cm3/molecule-sec

Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec

Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds = 113.2000 E-12 cm3/molecule-sec

Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec

Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec

OVERALL OH Rate Constant = 117.2086 E-12 cm3/molecule-sec

HALF-LIFE = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE = 1.095 Hrs

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

OVERALL OZONE Rate Constant = 43.174999 E-17 cm3/molecule-sec

HALF-LIFE = 0.027 Days (at 7E11 mol/cm3)

HALF-LIFE = 38.222 Min

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database: NO Structure Matches

Description of key information

The Half-life in air is short because of the reaction with hydroxyl radicals is estimated with AOPWIN 1.095 hours.

Key value for chemical safety assessment

Half-life in air:
1.095 h
Degradation rate constant with OH radicals:
0 cm³ molecule-1 s-1

Additional information