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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:
weight of evidence
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
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
AOPWIN v1.92, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See test material information

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.


GLP compliance:
no
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 radicals/cm³
- Degradation rate constant: 19.2413 E-12 cm³/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92

DT50:
14.01 h
Test condition:
calculation based on a 24 h day

For detailed information on the results please refer to the attached report.

Description of key information

Phototransformation in air is not relevant.

Key value for chemical safety assessment

Additional information

Based on a QSAR calculation using AOPWIN v1.92, Propane-1,2,3-triyl 2-ethylhexanoate (CAS No. 7360-38-5) is susceptible to indirect photodegradation in air. The estimated half time for the reaction with OH-radicals is 14.01 hours (24h day; OH-concentration: 0.5E+06 OH/cm3). However, photodegradation is not an important environmental fate process since the substance is not expected to evaporate into the atmosphere due to its very low vapor pressure of < 0.0001 Pa at 20 °C. As this study is not a standard information requirement in REACH and there is no indication from the CSA on the need to investigate further the fate and behaviour of the substance, no further testing is considered necessary.