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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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:
2008

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
structure activity relationship

Test material

Constituent 1
Chemical structure
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

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.