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Environmental fate & pathways

Phototransformation in air

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Reference
Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-03-28
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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
AOPWIN v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
The phototransformation in air of the 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-live is automatically calculated.
GLP compliance:
no
Remarks:
not applicable
Specific details on test material used for the study:
CCCCNCCO
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 E6 OH/cm³
- Temperature for which rate constant was calculated: 25 °C
- Computer program: AOPWIN v1.92 by US-EPA (EPIWIN software)
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 atmopheric half-live for the chemical of interest.
Reference substance:
no
Remarks:
not applicable.
Preliminary study:
Not applicable.
Test performance:
No remarks necessary.
Reaction with:
OH radicals
Rate constant:
0 cm³ molecule-1 d-1
Transformation products:
not measured
Results with reference substance:
Not applicable.
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 substance 2 -butylaminoethanol was determined by the computer program AOPWIN v1.92 (EPIWIN software) of US-EPA (Chemservice S.A., 2018). The program estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant (hydroxyl radicals) and the relevant chemical (Concentration of OH radicals: 1.5 E6 OH/cm³ , 12h light day).

For the substance an overall gas-phase reaction constant (also called OH rate constant) of 91.2581E-12 cm³/molecules-sec (= 0.00000788469984 cm³/molecules-day) and an atmospheric half-life of 0.117 days (1.406 hours) was calculated. Neither an ozone reaction nor any nitrate radical reaction is important for the desired chemical.

Description of key information

Calculation with AOPWIN v1.92 (EPIWIN software by US-EPA), overall gas-phase reaction constant: 91.2581 E-12 cm³/molecules-sec (= 0.00000788469984 cm³/molecules-day)

Key value for chemical safety assessment

Half-life in air:
1.406 h
Degradation rate constant with OH radicals:
0 cm³ molecule-1 d-1

Additional information

The phototransformation in air of the substance 2 -butylaminoethanol was determined by the computer program AOPWIN v1.92 (EPIWIN software) of US-EPA (Chemservice S.A., 2018). The program estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant (hydroxyl radicals) and the chemical (Concentration of OH radicals: 1.5 E6 OH/cm³ , 12h light day).

For the substance an overall gas-phase reaction constant (also called OH rate constant) of 91.2581E-12 cm³/molecules-sec (= 0.00000788469984 cm³/molecules-day) and an atmospheric half-life of 0.117 days (1.406 hours) was calculated. Neither an ozone reaction nor any nitrate radical reaction is important for the chemical. No GLP criteria are applicable for the usage of this tool, but due to the fact that it is a scientifically accepted calculation method the estimations performed are reliable with restrictions and can be used for the chemical safety assessment.