Registration Dossier

Administrative data

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: No reference available on the applicability domain
Justification for type of information:
QSAR prediction: AOPWIN

Data source

Reference
Reference Type:
other: QSAR
Title:
EPIWIN v 4.10, AOP Program (v1.92)
Year:
2013
Report Date:
2013

Materials and methods

Principles of method if other than guideline:
Calculation with AOPWIN

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent

Results and discussion

Spectrum of substance
Parameter:
not applicable
Remarks on result:
other: QSAR
Dissipation half-life of parent compound
DT50:
8.5 h
Test condition:
QSAR

Any other information on results incl. tables

AOP Program (v1.92) Results:

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

SMILES : C(CCC(C1)C(C)C)(C1)C

CHEM  : Cyclohexane, 1-methyl-4-(1-methylethyl)-

MOL FOR: C10 H20

MOL WT : 140.27

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

Hydrogen Abstraction      = 15.0853 E-12 cm3/molecule-sec

Reaction with N, S and -OH =  0.0000 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 = 15.0853 E-12 cm3/molecule-sec

HALF-LIFE =    0.709 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE =    8.508 Hrs

Applicant's summary and conclusion

Conclusions:
The DT50 in air of the test substance based on reaction with hydroxyl radicals is calculated to be 8.5 hours
Executive summary:

The DT50 of the test substance in air based on reaction with hydroxyl radicals is calculated to be 8.5 hours with the AOP Program (v 1.92)