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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
Details on test conditions:
INPUT DATA.
- Water solubility: -
- Vapour pressure: -
DT50:
>= 1.017 - <= 1.896 h
Remarks on result:
other: 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 due to low vapour pressure (< 0.0001 Pa, 20 °C)

Key value for chemical safety assessment

Additional information

No experimental studies investigating the phototransformation of Isohexadecyl 12-[(1-oxooctadecyl)oxy]octadecanoate (CAS 97338-28-8) in air are available.

QSAR calculations using AOPWIN v1.92 indicate that the substance is theoretically susceptible to photodegradation in air. The estimated half-life for the reaction with OH-radicals is 1.017 – 1.896 h (24-h day) for the main constituents of the substance. However, this is not expected to be a relevant environmental fate process since Isohexadecyl 12-[(1-oxooctadecyl)oxy]octadecanoate (CAS 97338-28-8) is not expected to enter the atmospheric compartment based on the low estimated vapour pressure under ambient conditions (< 0.0001 Pa, 20 °C). As this study is not a standard information requirement in REACh and there is no indication from the Chemical Safety Assessment on the need to further investigate the fate and behavior of the substance (Annex X requirement), no further testing is considered necessary.