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EC number: 946-364-2 | CAS number: -
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- 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 (EPISuite v4.11)
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).
- The model estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant, hydroxyl radicals, and a chemical; screening information on phototransformation in air is required for substances manufactured or imported in quantities of 10 t/y or more (see also attached QPRF).
- See attached QPRF for reliability assessment.
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US-EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
- Principles of method if other than guideline:
- Atmospheric OH Rate Constant and half-life are estimated by EPIWIN (AOPWIN v1.92).
- GLP compliance:
- no
- Remarks:
- not applicable
Test material
- Reference substance name:
- Reaction product of D-Glucopyranoside, methyl; esterified with oleic acid, methyl ester
- EC Number:
- 946-364-2
- Molecular formula:
- C43H78O8
- IUPAC Name:
- Reaction product of D-Glucopyranoside, methyl; esterified with oleic acid, methyl ester
- Details on test material:
- SMILES code: COC1OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)C(O)C(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC
Constituent 1
Study design
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 × 10E6 molecules (radicals)/cm³ per 12-h of daylight (the default value). However, 0.5E6 OH/cm3 is set in the current version of the program.
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: EPIWIN (AOPWIN v1.92).
Results and discussion
Dissipation half-life of parent compoundopen allclose all
- Key result
- DT50:
- 1.889 h
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 12-h day
- Remarks on result:
- other: Cis-isomer
- Key result
- DT50:
- 1.758 h
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 12-h day
- Remarks on result:
- other: Trans-isomer
Degradation rate constantopen allclose all
- Key result
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Cis-isomer
- Key result
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Trans-isomer
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- OVERALL OH Rate Constant = 203.8268 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 219.0268 E-12 cm3/molecule-sec [Trans-isomer]
HALF-LIFE = 1.889 Hrs (12-hr and 24 –hr day; 0.5E6 OH/cm3) [Cis-isomer]
HALF-LIFE = 1.758 Hrs (12-hr and 24-hr day; 0.5E6 OH/cm3) [Trans-isomer] - Executive summary:
A QSAR-Calculation with EPI-WIN tool of US-EPA (AOPWin, v1.92) was performed for D-glucopyranoside methyl 2,6 -dioleate. An overall OH rate constant (gas-phase reaction constant) of 203.8268 E-12 cm3/molecule-sec [Cis-isomer] and 219.0268 E-12 cm3/molecule-sec for cis and trans isomer was calculated, respectively. A half-life of 1.889 and 1.758 hours for 12 -h day and 24 -h day was calculated, respectively. No ozone reaction as well as no nitrate radical reaction is estimated for the desired chemical (note: "Reaction with Nitrate Radicals May Be Important").
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