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: Calculation method

Data source

Reference
Reference Type:
other: (Q)SAR
Title:
AopWin v1.92
Author:
Anon
Year:
2008
Bibliographic source:
US Environment Protection Agency

Materials and methods

Test guideline
Deviations:
not applicable
Principles of method if other than guideline:
Calculation method.

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid

Results and discussion

Dissipation half-life of parent compound
DT50:
ca. 2.614 h
Test condition:
(Q)SAR: OH Rate Constant = 49.1082 E-12 cm3/molecule-sec

Applicant's summary and conclusion

Conclusions:
HALF-LIFE = 0.218 days (12-hr day; 1.5E6 OH/cm3)
Executive summary:

AOP Program (v1.92) Results:

===========================

SMILES : Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1

CHEM  : Phenol, 2,4-bis(1,1-dimethylethyl)-

MOL FOR: C14 H22 O1

MOL WT : 206.33

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

Hydrogen Abstraction      =  1.0037 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 = 47.9645 E-12 cm3/molecule-sec

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

 

OVERALL OH Rate Constant = 49.1082 E-12 cm3/molecule-sec

HALF-LIFE =    0.218 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE =    2.614 Hrs