Registration Dossier
Registration Dossier
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EC number: 227-572-6 | CAS number: 5892-47-7
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Materials and methods
- GLP compliance:
- no
Test material
- Reference substance name:
- 2,4,6-tri-sec-butylphenol
- EC Number:
- 227-572-6
- EC Name:
- 2,4,6-tri-sec-butylphenol
- Cas Number:
- 5892-47-7
- Molecular formula:
- C18H30O
- IUPAC Name:
- 2,4,6-tris(butan-2-yl)phenol
- Details on test material:
- SMILES : c1(C(C)CC)cc(C(C)CC)cc(C(C)CC)c1O
Constituent 1
Study design
- Estimation method (if used):
- Calculation done with EPIWIN v 4.1 AOP Program (v1.92)
Results and discussion
Dissipation half-life of parent compound
- DT50:
- 0.36 d
Any other information on results incl. tables
AOP Program (v1.92) Results:
===========================
SMILES : c1(C(C)CC)cc(C(C)CC)cc(C(C)CC)c1O
MOL FOR: C18 H30 O1
MOL WT : 262.44
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 11.6087 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 = 17.9250 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 29.6738 E-12 cm3/molecule-sec
HALF-LIFE = 0.360 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 4.325 Hrs
Applicant's summary and conclusion
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