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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:
2009
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

Constituent 1
Chemical structure
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:
1-hydroxy-2,2,4-trimethylpentan-3-yl 2-methylpropanoate; 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
Constituent 2
Chemical structure
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)
Constituent 3
Chemical structure
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

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