Propane-1,2,3-triyl 3,5,5-trimethylhexanoate

Phototransformation in air

Link to relevant study record(s)

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:

other: Validated QSAR model

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on AOPWIN v1.92, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Estimation method (if used):

PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 radicals/cm3
- Degradation rate constant: 24.4923 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92

DT50:

15.72 h

Test condition:

calculation based on a 24 h day

For detailed describtion on the model and its applicability, see "Any other information on materials and methods incl. tables". The estimation is based on a 24 hour day.

Description of key information

Not relevant due to low vapour pressure

Additional information

No experimental data evaluating the potential of propane-1,2,3 triyl 3,5,5-trimethylhexanoate (CAS No. 56554-53-1) to undergo photodegradation in air are available. Therefore, a QSAR calculation using the AOPWIN v1.92 program has been performed instead, resulting in an estimated half-life of 15.7 hours (reaction with OH-radicals, based on a 24-h day)(Müller, 2011). This value indicates propane-1,2,3 triyl 3,5,5-trimethylhexanoate is susceptible to undergo rapid indirect phototransformation if released into the air. Nevertheless, this is not expected to be a relevant environmental fate process, since the substance is not likely to be present in the atmosphere in relevant amounts based on its vapour pressure (< 0.0001 Pa at 20 °C).