Isooctadecyl pivalate

Phototransformation in air

Link to relevant study record(s)

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

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: Calculated by EPI Suite
- Vapour pressure: Calculated by EPI Suite

DT50:

>= 4.639 - <= 5.83 h

Test condition:

calculated based on a 24 h day

Remarks on result:

other:

Remarks:

Calculated for the main components

The dissipation half-life was calculated for the main components.

Description of key information

Dissipation half-life = 4.64 - 5.83 h (EPI Suite v4.11, AOPWIN v1.92)

Additional information

There are no experimental studies available, in which the phototransformation of Isooctadecyl pivalate (CAS 58958-60-4) was assessed. Therefore, (Q)SAR calculations were performed with EPI Suite, AOPWIN v1.92 to calculate the dissipation half-life of the main components. Since the substance is composed of different homologues, the dissipation half-life was calculated for the representative components.

The model predictions yielded a dissipation half-life in the range of 4.64 h to 5.83 h. The prediction is considered valid and adequate for regulatory purposes under REACh regulation (EC) No 1907/2006.

The (Q)SAR results suggest that the substance is theoretically susceptible to photodegradation in air. However, based on the very low estimated vapour pressure of the substance pressure (< 0.0001 Pa, 20 °C SPARC v4.6), this environmental fate process is not expected to be relevant because the substance is not expected to enter the atmospheric compartment under ambient conditions.

Since this study is not a standard information requirement under REACh and the Chemical Safety Assessment does not indicate the need to further investigate this property (Annex X requirement), additional testing is not considered necessary.