Registration Dossier

Administrative data

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimated by calculation using EPI Suite (v. 4.10) Quantitative Structure Activity Relationship (QSAR) computer model. EPI Suite has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB) (http://www.epa.gov/sab/).
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Model
Title:
EPI Suite TM
Author:
United States Environmental Protection Agency, Office of Pollution Prevention and Toxics and Syracuse Research Corporation
Year:
2011
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Report date:
2011

Materials and methods

Principles of method if other than guideline:
Calculated by AOPWIN v1.92 found in EPIWIN v4.10. All parameters were the default values found in EPIWIN.
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
Ethanol, 2-(octylthio)-
IUPAC Name:
Ethanol, 2-(octylthio)-
Constituent 2
Chemical structure
Reference substance name:
2-(octylthio)ethanol
EC Number:
222-598-4
EC Name:
2-(octylthio)ethanol
Cas Number:
3547-33-9
Molecular formula:
C10H22OS
IUPAC Name:
2-(octylsulfanyl)ethan-1-ol
Constituent 3
Reference substance name:
Hydroxyethyl octyl sulfide
IUPAC Name:
Hydroxyethyl octyl sulfide

Study design

Details on light source:
Sensitiser (for indirect photolysis): OH
Sensitiser concentration: 1500000 molecule/cm^3
OVERALL OH Rate Constant = 32.1638 E-12 cm^3/molecule-sec

Results and discussion

% Degradation
% Degr.:
ca. 50
Sampling time:
3.99 h

Any other information on results incl. tables

AOP Program (v1.92) Results:

SMILES : OCCSCCCCCCCC

CHEM : Ethanol, 2-(octylthio)-

MOL FOR: C10 H22 O1 S1

MOL WT : 190.35

SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C)

Hydrogen Abstraction = 30.3238 E-12 cm3/molecule-sec

Reaction with N, S and -OH = 1.8400 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 = 0.0000 E-12 cm3/molecule-sec

Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec

OVERALL OH Rate Constant = 32.1638 E-12 cm3/molecule-sec

HALF-LIFE = 0.333 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE = 3.991 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

Fraction sorbed to airborne particulates (phi):

0.0022 (Junge-Pankow, Mackay avg)

0.00751 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Applicant's summary and conclusion

Conclusions:
As estimated by AOPWIN v1.92 in EPIWIN v4.0, the half-life for indirect photolysis in air for the test substance was 3.99 hours (reaction with hydroxyl radicals).