Registration Dossier
Registration Dossier
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EC number: 613-848-7 | CAS number: 65870-94-2
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
Data source
Reference
- Reference Type:
- other: EPI Suite
- Title:
- Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
- Author:
- CEHTRA UK Ltd
- Year:
- 2 012
- Bibliographic source:
- EPI Suite, AOPWIN v 1.92
Materials and methods
- Principles of method if other than guideline:
- AOPWIN v1.92
- GLP compliance:
- no
Test material
- Reference substance name:
- 2-ethyl-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)
- EC Number:
- 613-848-7
- Cas Number:
- 65870-94-2
- Molecular formula:
- C33H62O6
- IUPAC Name:
- 2-ethyl-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)
Constituent 1
Study design
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 E06 OH/ cm³
- Degradation rate constant: 22.9504E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOP v1.92
Results and discussion
Dissipation half-life of parent compoundopen allclose all
- DT50:
- 0.466 d
- Test condition:
- based on 24 hours a day
- DT50:
- 5.593 h
- Test condition:
- based on 24 hours a day
Any other information on results incl. tables
AOP Program (v1.92) Results:
===========================
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 22.9504 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 22.9504 E-12 cm3/molecule-sec
HALF-LIFE = 0.466 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 5.593 Hrs
Applicant's summary and conclusion
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