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EC number: 270-291-9 | CAS number: 68424-31-7
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- 2 substances available for read across
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- see the attached justification in section 13 for details.
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- GLP compliance:
- no
- Key result
- DT50:
- 8.03 h
- Test condition:
- calculation based on a 24 h day
- Remarks on result:
- other: 3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
- Key result
- DT50:
- 19.552 h
- Test condition:
- calculation based on a 24 h day
- Remarks on result:
- other: 3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
- Validity criteria fulfilled:
- not applicable
- Remarks:
- read across
- Conclusions:
- The substance, CAS 68424-31-7 ; EC 270-291-9, is analogous to the substances to be read across to, in terms of basic form, and the degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of phototransformation in air. Based on the available information to read across to, the substance is not expected to have a DT50 value of between 8.03 - 19.552 hours.
- 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:
- other: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids
- 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: 47.9545 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92 - DT50:
- 8.03 h
- Test condition:
- calculation based on a 24 h day
- 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:
- other: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids
- 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: 19.6936 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92 - DT50:
- 19.552 h
- Test condition:
- calculation based on a 24 h day
Referenceopen allclose all
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.
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
Phototransformation in air is not relevant due to low vapour pressure (< 0.0001 Pa).
Key value for chemical safety assessment
Additional information
Based on an estimation AOPWIN v1.92 for the main components, pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids (CAS-No. 68424-31-7) is susceptible to indirect photodegradation in air. The estimated half time for the reaction with OH-radicals is 0.335 – 0.815 days (24 hr day; OH-concentration 0.5E+06 OH/cm. However, indirect photodegradation in air is not a relevant route since the substance is not likely to be present in the atmosphere due to the low vapor pressure (<0.0001Pa). As this study is not a standard information requirement in REACh and there is no indication from the Chemical Safety Assessment (CSA) on the need to investigate further the fate and behavior of the substance, no further testing is considered necessary for the substance.
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