Registration Dossier
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EC number: 221-882-5 | CAS number: 3268-49-3
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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:
- 1. SOFTWAREand MODEL
AOPWIN (AOP (c)) Program, Version 1.75, Syracuse Research Corporation, Merrill Lane, Syracuse, New York, 13210, U. S. A.
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=CCCSC - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- calculated with AOPWIN (AOP (c)) Program, Version 1.75, Syracuse Research Corporation, Merrill Lane, Syracuse, New York, 13210, U. S. A.
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 500000 molecule/cm³
- Degradation rate constant: 52.7946 E-12 cm³/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.75 - DT50:
- 7.3 h
- Test condition:
- calculation based on a 24 h day
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- In this study the photooxidation (gas-phase reaction rate constant with OH-radicals) of 3-(Methylthio)propionaledehyde was calculated by Quantitative Structure Activity Relationship (QSAR-Method). Assuming an average hydroxyl radical concentration of 5E+05 molecules/cm³ and a 24 hour day the atmospheric half-life was calculated as: t1/2 = 7.3 h.
Reference
Description of key information
DT50: 7.3 d based on 24 h day (AOPWIN v1.75)
Key value for chemical safety assessment
- Half-life in air:
- 7.3 d
- Degradation rate constant with OH radicals:
- 0 cm³ molecule-1 s-1
Additional information
The phototransformation of the substance in air was calculated using AOPWIN v1.75. Assuming a hydroxyl radical concentration of 5.0E+05 molecules/cm³ a half-life of 7.3 days was calculated based on a 24 hour day. The rate constant was 5.3E-11 cm³/molecule*s.
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