Registration Dossier
Registration Dossier
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EC number: 203-514-5 | CAS number: 107-71-1
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- For QMRF and QPRF see "attached background material".
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on IR/CSA Chapter R.6
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Annex XI section 1.3
- Deviations:
- no
- Principles of method if other than guideline:
- Calculation using SRC AOP v1.92
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5E6 OH/cm3
- Degradation rate constant: 0.5440 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: SRC AOP v1.92 - Key result
- DT50:
- 19.662 d
Reference
AOP Program (v1.92) Results:
SMILES : CC(=O)OOC(C)(C)C
CHEM : MOL FOR: C6 H12 O3
MOL WT : 132.16
Hydrogen Abstraction = 0.5440 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 = 0.5440 E-12 cm3/molecule-sec
HALF-LIFE = 19.662 Days (12-hr day; 1.5E6 OH/cm3)
Description of key information
Based on computations with computer programme SRC AOP v1.92 (EPISuite v4.11), the degradation rate constant with OH radicals is 0.544E-12 cm3/molecule-sec.
Key value for chemical safety assessment
- Half-life in air:
- 19.662 d
- Degradation rate constant with OH radicals:
- 0 cm³ molecule-1 s-1
Additional information
Based on computations with computer programme SRC AOP v1.92 (EPISuite v4.11), the degradation rate constant with OH radicals (concentration: 1.56E+6 molecule/cubic cm) is 0.544E-12 cm3/molecules*s. This equals a half-life in air of 19.6662 d.
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