Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 204-317-7 | CAS number: 119-36-8
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- 2010
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- AOPWIN v 1.92a of June 2008
- Author:
- AOPWIN™ is a trademark owned by the U.S. Environmental Protection Agency.
- Year:
- 2 008
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- structure activity relationship
Test material
- Reference substance name:
- Methyl salicylate
- EC Number:
- 204-317-7
- EC Name:
- Methyl salicylate
- Cas Number:
- 119-36-8
- Molecular formula:
- C8H8O3
- IUPAC Name:
- methyl salicylate
- Details on test material:
- input data: RNCAS 119-36-8
Constituent 1
Study design
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: diurnally and annually averaged 12-h daylight hydroxy radical concentration assumed to be of 1.5 A to 10E6 molecules (radicals)/ cm3 - Light source:
- sunlight
- Details on light source:
- Natural sunlight, estimation for 12 h of daylight
Results and discussion
Dissipation half-life of parent compound
- DT50:
- ca. 11.6 h
- Test condition:
- 12-h day, 1.5E6 OH/cm3
Any other information on results incl. tables
summary of AOPWIN results:
SMILES : O=C(OC)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, methyl ester
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 0.2176 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.1400 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 = 10.7073 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 11.0649 E-12 cm3/molecule-sec
HALF-LIFE = 0.967 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 11.600 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
NOTE: Reaction with Nitrate Radicals May Be Important!
Experimental Database: NO Structure Matches
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The tested substance can be considered to be in the model domain:
- methyl salicylate is within the range of molecular weight of the training set compounds
- have no more instances of a given fragment than the maximum for all training set compounds
- and have no functional group not represented in the training set. - Executive summary:
According to the AOPWIN v1.92 model, methyl salicylate is considered to have a half life of 0.967 day or 11.6 hours in atmosphere (within the following conditions: 12 -h day and 1.6E6 OH/ cm3). It is therefore not considered to be persistent in air based on this estimated rapid photodegradation potential.
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.
