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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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