Registration Dossier
Registration Dossier
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EC number: 202-532-0 | CAS number: 96-76-4
Phototransformation in air
Administrative data
- 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: Calculation method
Data source
Reference
- Reference Type:
- other: (Q)SAR
- Title:
- AopWin v1.92
- Author:
- Anon
- Year:
- 2 008
- Bibliographic source:
- US Environment Protection Agency
Materials and methods
Test guideline
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Calculation method.
Test material
- Reference substance name:
- 2,4-di-tert-butylphenol
- EC Number:
- 202-532-0
- EC Name:
- 2,4-di-tert-butylphenol
- Cas Number:
- 96-76-4
- Molecular formula:
- C14H22O
- IUPAC Name:
- 2,4-di-tert-butylphenol
- Test material form:
- solid
Constituent 1
Results and discussion
Dissipation half-life of parent compound
- DT50:
- ca. 2.614 h
- Test condition:
- (Q)SAR: OH Rate Constant = 49.1082 E-12 cm3/molecule-sec
Applicant's summary and conclusion
- Conclusions:
- HALF-LIFE = 0.218 days (12-hr day; 1.5E6 OH/cm3)
- Executive summary:
AOP Program (v1.92) Results:
===========================
SMILES : Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1
CHEM : Phenol, 2,4-bis(1,1-dimethylethyl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 1.0037 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.1400 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 = 47.9645 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 49.1082 E-12 cm3/molecule-sec
HALF-LIFE = 0.218 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 2.614 Hrs
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