Registration Dossier
Registration Dossier
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EC number: 201-758-7 | CAS number: 87-62-7
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019
- 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. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
AOP v1.92
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the phototransformation in air for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.10
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using AOPWIN v1.92
- GLP compliance:
- no
Test material
Constituent 1
Study design
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 500000 radicals/cm³
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: SRC AOP v1.92
- Calculated t 1/2 is based on a 24 h day
Results and discussion
Dissipation half-life of parent compound
- Key result
- DT50:
- 2.376 h
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 24h day
- Remarks on result:
- other: The substance is in the applicability domain of the model.
Degradation rate constant
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: The substance is in the applicability domain of the model.
Any other information on results incl. tables
Estimate refers to the uncharged molecule.
Hydrogen Abstraction |
0.2720E-12 cm3/molecule-sec |
Reaction with N, S and -OH |
0.0000E-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 |
161.7633 E-12 cm3/molecule-sec |
Addition to Fused Rings |
0.0000 E-12 cm3/molecule-sec |
OVERALL OH Rate Constant |
162.0353E-12 cm3/molecule-sec |
HALF-LIFE |
0.099 Days (24-hr day; 0.5E6 OH/cm3) |
HALF-LIFE |
2.376 Hrs |
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
