Registration Dossier

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

Reference
Name:
Unnamed
Type:
Constituent
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.