Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method

Data source

Reference
Reference Type:
other: Data calculated using EPIWIN's AOP model, ver. 1.92
Title:
No information
Year:
2009

Materials and methods

Test material

Constituent 1
Chemical structure
Reference substance name:
2-hydroxy-2-methylpropionitrile
EC Number:
200-909-4
EC Name:
2-hydroxy-2-methylpropionitrile
Cas Number:
75-86-5
Molecular formula:
C4H7NO
IUPAC Name:
2-hydroxy-2-methylpropanenitrile

Study design

Estimation method (if used):
AOP Program (v1.92) (EPIWIN package)

Results and discussion

Test performance:
model calculation

Applicant's summary and conclusion

Executive summary:

AOP Program (v1.92) Results:

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

SMILES : C(#N)C(O)(C)C

CHEM   : Propanenitrile, 2-hydroxy-2-methyl-

MOL FOR: C4 H7 N1 O1

MOL WT : 85.11

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS -------------------

Hydrogen Abstraction       =   1.0336 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 =   0.0000 E-12 cm3/molecule-sec

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

   OVERALL OH Rate Constant =   1.1736 E-12 cm3/molecule-sec

   HALF-LIFE =     9.114 Days (12-hr day; 1.5E6 OH/cm3)

   HALF-LIFE =   109.366 Hrs

------------------- SUMMARY (AOP v1.91): OZONE REACTION ----------------------

               ******  NO OZONE REACTION ESTIMATION ******

               (ONLY Olefins and Acetylenes are Estimated)

Experimental Database:  NO Structure Matches

Fraction sorbed to airborne particulates (phi): 3.83E-006 (Junge,Mackay)

    Note: the sorbed fraction may be resistant to atmospheric oxidation