Registration Dossier
Registration Dossier
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EC number: 246-771-9 | CAS number: 25265-77-4
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR (EPIWIN-AOP) used and acceptable in accordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- Estimation of Hydroxyl Radical Reaction Rate Constants for Gas-Phase Organic Compounds using a structure Reactivity Relationship: An update.
- Author:
- Kwok ES, Atkinson R
- Year:
- 2 009
- Bibliographic source:
- Atmospheric Environment 29: 1685-95. Estimation Program Interface, U.S. EPA
Materials and methods
Test guideline
- Guideline:
- other: QSAR (EPIWIN-AOP) used and acceptable in accordance with REACH annex XI.
- Principles of method if other than guideline:
- QSAR (EPIWIN_AOP)
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol
- EC Number:
- 246-771-9
- EC Name:
- Isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol
- Cas Number:
- 25265-77-4
- Molecular formula:
- C12H24O3
- IUPAC Name:
- 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
- Reference substance name:
- 1-isopropyl-2,2-dimethyltrimethylene diisobutyrate
- EC Number:
- 229-934-9
- EC Name:
- 1-isopropyl-2,2-dimethyltrimethylene diisobutyrate
- Cas Number:
- 6846-50-0
- Molecular formula:
- C16H30O4
- IUPAC Name:
- 2,2,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)
- Reference substance name:
- 3-hydroxy-2,2,4-trimethylpentyl isobutyrate
- EC Number:
- 201-049-2
- EC Name:
- 3-hydroxy-2,2,4-trimethylpentyl isobutyrate
- Cas Number:
- 77-68-9
- Molecular formula:
- C12H24O3
- IUPAC Name:
- 3-hydoxy-2,2,4-trimethylpentyl isobutyrate
Constituent 1
Constituent 2
Constituent 3
Study design
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5E6 OH/cm3; 12 hour day
- Degradation rate constant: OH Rate Constant = 16.2420 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: not applicable to estimation program
- Computer programme: EPIWIN AOP Program (v1.92)
- Half-life: 0.659 Days or 7.902 hrs. - Light source:
- sunlight
Results and discussion
Applicant's summary and conclusion
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