Registration Dossier
Registration Dossier
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EC number: 210-848-5 | CAS number: 624-48-6
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
- Principles of method if other than guideline:
- AOP Program v.191, v.192
- GLP compliance:
- no
Test material
- Reference substance name:
- Dimethyl maleate
- EC Number:
- 210-848-5
- EC Name:
- Dimethyl maleate
- Cas Number:
- 624-48-6
- Molecular formula:
- C6H8O4
- IUPAC Name:
- dimethyl (Z)-but-2-enedioate
- Details on test material:
- - Name of test material (as cited in study report): dimethyl maleate
- Analytical purity: not applicable
SMILES : O=C(OC)C=CC(=O)OC
CHEM : 2-Butenedioic acid (Z)-, dimethyl ester
MOL FOR: C6 H8 O4
MOL WT : 144.13
Constituent 1
Study design
- Estimation method (if used):
- ------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 0.4352 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 toOlefinicBonds = 6.9090 E-12 cm3/molecule-sec [Cis-isomer]
Addition toOlefinicBonds = 7.8400 E-12 cm3/molecule-sec [Trans-isomer]
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 = 7.3442 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 8.2752 E-12 cm3/molecule-sec [Trans-isomer]
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
OVERALL OZONE Rate Constant= 0.087500E-17 cm3/molecule-sec [Cis-]
OVERALL OZONE Rate Constant= 0.175000E-17 cm3/molecule-sec [Trans-]
Results and discussion
Dissipation half-life of parent compoundopen allclose all
- DT50:
- 1.46 d
- Test condition:
- HYDROXYL RADICALS (25 deg C) (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
- DT50:
- 1.29 d
- Test condition:
- HYDROXYL RADICALS (25 deg C) (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
- DT50:
- 6.55 d
- Test condition:
- OZONE REACTION (25 deg C)(at 7E11 mol/cm3) [Trans-isomer]
- DT50:
- 13.1 d
- Test condition:
- OZONE REACTION (25 deg C)(at 7E11 mol/cm3) [Cis-isomer]
Applicant's summary and conclusion
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