Registration Dossier
Registration Dossier
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EC number: 247-987-6 | CAS number: 26762-92-5
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: No reference available on the applicability domain
- Justification for type of information:
- QSAR prediction
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- EPIWIN v 4.10, AOP Program (v1.92)
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
- Principles of method if other than guideline:
- Calculation with AOPWIN
Test material
- Reference substance name:
- p-menthane hydroperoxide
- IUPAC Name:
- p-menthane hydroperoxide
- Reference substance name:
- Menthane, monohydroperoxy derivative
- EC Number:
- 247-987-6
- EC Name:
- Menthane, monohydroperoxy derivative
- Cas Number:
- 26762-92-5
- Molecular formula:
- C10H20O2
- IUPAC Name:
- menthane, monohydroperoxy derivative
Constituent 1
Constituent 2
Results and discussion
Spectrum of substance
- Parameter:
- not applicable
- Remarks on result:
- other: QSAR
Dissipation half-life of parent compound
- DT50:
- 6.23 h
- Test condition:
- QSAR
Any other information on results incl. tables
AOP Program (v1.92) Results:
===========================
SMILES : OOC1C(CCC(C1)C)C(C)C
CHEM : Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy deriv.
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
**Hydrogen Abstraction = 16.6073 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 4.0000 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 = 20.6073 E-12 cm3/molecule-sec
HALF-LIFE = 0.519 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 6.228 Hrs
........................ ** Designates Estimation(s) Using ASSUMED Value(s)
Applicant's summary and conclusion
- Conclusions:
- The DT50 in air of the test substance based on reaction with hydroxyl radicals is calculated to be 6.23 hours
- Executive summary:
The DT50 of the test substance in air based on reaction with hydroxyl radicals is calculated to be 6.23 hours with the AOP Program (v 1.92)
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