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Environmental fate & pathways

Phototransformation in air

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Reference
Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
AOPWIN v1.92a prediction for the phototransformation in air, based on the hydroxyl radicals rate constant.
GLP compliance:
no
Specific details on test material used for the study:
- SMILES: NC1=CC=C(N)C=C1
Key result
DT50:
0.091 d
Remarks on result:
other: estimated from the overall OH rate constant of 176.36E-12 cm3/molecular/s
Key result
Reaction with:
OH radicals
Rate constant:
0 cm³ molecule-1 s-1
Conclusions:
Based on the result of the AOPWIN model, the estimated half-life of the test substance in the atmosphere (by hydroxyl radical oxidation) is 0.091 day.
Executive summary:

The phototransformation of the substance in air was estimated using AOPWIN (v1.93, QSAR model). The SMILES of the substance, NC1=CC=C(N)C=C1, was used as input. The estimation resulted in an overall OH rate constant of 1.7636E-10 cm3/molecule-sec, with a 0.091 days half-life.

Description of key information

Based on estimation with the QSAR model AOPWIN (v 1.93), in air the substance undergoes rapid degradation after reaction with hydroxyl radicals. The DT50 value after reaction with hydroxyl radicals is 0.091 days (based on 24-hour time frame and 0.5E+6 OH radicals/cm3).

Key value for chemical safety assessment

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

Additional information

Based on estimation with the QSAR model AOPWIN (v 1.93), in air the substance undergoes rapid degradation after reaction with hydroxyl radicals. The DT50 value after reaction with hydroxyl radicals is 0.091 days (based on 24-hour time frame and 0.5E+6 OH radicals/cm3).