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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
other: (Q)SAR on hydrolysis product n-butanol
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Data source

Reference
Reference Type:
other: estimation software
Title:
US EPA. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA; AOPWIN™ Version 1.92 (2010)
Author:
U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
Year:
2012
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs Chapter R.6 , May 2008
Deviations:
not applicable
Principles of method if other than guideline:
The phototransformation in air of the substance was calculated using the Atmospheric Oxidation Program (AOPWIN v.1.92 by US EPA), which estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.

Test material

Constituent 1
Chemical structure
Reference substance name:
Butan-1-ol
EC Number:
200-751-6
EC Name:
Butan-1-ol
Cas Number:
71-36-3
Molecular formula:
C4H10O
IUPAC Name:
butan-1-ol

Study design

Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92. The substance n-butanol falls in the applicability domain of the model.
Light source:
other: not applicable
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- 25°C
- 12 hrs day
- 1.5 x 10^6 OH/cm3

Results and discussion

Preliminary study:
not applicable
Test performance:
not applicable
Dissipation half-life of parent compound
Key result
DT50:
1.55 h
Test condition:
calculated value
Transformation products:
not specified
Results with reference substance:
not applicable

Any other information on results incl. tables

  Table 1. AOPWIN v.1.92 results for n-butanol

SMILES : OCCCC

CHEM   : 1-Butanol

MOL FOR: C4 H10 O1

MOL WT : 74.12

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

Hydrogen Abstraction       =   6.7500 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 =   6.8900 E-12 cm3/molecule-sec

  HALF-LIFE =     1.552 Days (12-hr day; 1.5E6 OH/cm3)

  HALF-LIFE =    18.629 Hrs

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

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

              (ONLY Olefins and Acetylenes are Estimated)

Experimental Database Structure Match:

 Chem Name :  1-Butanol

 CAS Number:  000071-36-3

 Exper OH rate constant   :  8.57  E-12  cm3/molecule-sec

   Exper OH Reference:  KWOK,ESC & ATKINSON,R (1994)

 Exper Ozone rate constant:  ---  cm3/molecule-sec

 Exper NO3 rate constant  :  ---  cm3/molecule-sec

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
half-life of 1-butanol: 1.552 d (12-hr day; 1.5E6 OH/cm3)
Executive summary:

The phototransformation in air was estimated by AOPWIN v1.92 (EPIWIN software).

The phototransformation rate is 6.89 x 10-12 cm3/molecule/sec. The calculated half-life is 1.552 d (12-hr day; 1.5 x 106 OH/cm3)

This value is below the trigger limit (2 days). Therefore, the substance is not considered to be persistent.