2-(2-pyridyl)ethanol

Phototransformation in air

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: Scientifically acceptable calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: software application

Title:

US EPA . Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . 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:

2013

Bibliographic source:

http://www.epa.gov/oppt/exposure/pubs/episuite.htm

Report date:

2013

Materials and methods

Test guideline

Guideline:

other: REACH guidance on QSARs Chapter R.6 , May 2008

Principles of method if other than guideline:

The phototransformation in air of the test substance was determined by calculation with the help of the computer program from US-EPA (EPIWIN software AOPWIN v1.92). This program estimates the gas-phase reaction rate between hydroxyl radicals and the desired chemical. Also the atmospheric half-life is automatically calculated.

GLP compliance:

no

Remarks:

(not applicable)

Test material

Test material information

Constituent 1

Reference substance name:

2-(2-pyridyl)ethanol

EC Number:

203-140-2

EC Name:

2-(2-pyridyl)ethanol

Cas Number:

103-74-2

Molecular formula:

C7H9NO

IUPAC Name:

2-(pyridin-2-yl)ethan-1-ol

Test material form:

not specified

Details on test material:

- Name of test material (as cited in study report) : 2-Pyridineethanol
- SMILES : n(c(ccc1)CCO)c1

Specific details on test material used for the study:

Details on properties of test surrogate or analogue material (migrated information):
Not applicable

Study design

Estimation method (if used):

PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 E6 molecules/cm3
- Temperature for which rate constant was calculated: 25°C
- Computer programme: AOPWIN v1.92
- calculated t 1/2 is based on 12 hours

Light source:

not specified

Details on light source:

Not applicable

Details on test conditions:

The computer program estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant (hydroxyl radicals) and the desired chemical. For olefins and acetylenes the gas-phase ozone radical reaction rates are estimated as well. Additional information is given by the program if nitrate radical reaction will be important. The assumed average hydroxyl radical and ozone concentration are automatically used to calculate the atmospheric half-live for the chemical of interest.

Reference substance:

no

Remarks:

(not applicable)

Results and discussion

Preliminary study:

Not applicable

Test performance:

No remarks necessary.

Degradation rate constant

Reaction with:

OH radicals

Rate constant:

0 cm³ molecule-1 d-1

Transformation products:

not measured

Results with reference substance:

Not applicable

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Remarks:

(Scientifically accepted calculation method.)

Conclusions:

The study report describes a scientifically accepted calculation method for the phototransformation in air using the US-EPA software AOPWIN v1.92. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.

Executive summary:

The phototransformation in air of the test substance was determined by the computer program AOPWIN v1.92 (EPIWIN software) by US-EPA . The program estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant (hydroxyl radicals) and the desired chemical. For 2-Pyridineethanol an overall gas-phase reaction constant (also called OH rate constant) of 6.2291 E-012 cm³/molecules-sec (= 5.3819 E-007 cm³/molecules-day) and an atmospheric half-life of 1.717 days (20.605 hours) was calculated. Neither an ozone reaction nor any nitrate radical reaction is important for the chemical.