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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Constituent 1
Reference substance name:
p-menthane
IUPAC Name:
p-menthane
Constituent 2
Chemical structure
Reference substance name:
1-isopropyl-4-methylcyclohexane
EC Number:
202-790-4
EC Name:
1-isopropyl-4-methylcyclohexane
Cas Number:
99-82-1
Molecular formula:
C10H20
IUPAC Name:
1-methyl-4-(propan-2-yl)cyclohexane

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).