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EC number: 308-208-6 | CAS number: 97925-95-6
Phototransformation in air
Administrative data
Link to relevant study record(s)
- 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: Accepted calculation method
- Guideline:
- other: estimated by calculation
- Principles of method if other than guideline:
- Calculation based on AOPWIN programme v1.92; Estimation Programs Interface Suite™ for Microsoft® Windows, v4.00. United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Remarks:
- calculation
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 OH/cm³
- Degradation rate constant: 121.8204E-12 cm³/molecule-sec (C13), 124.6465E-12 cm³/molecule-sec (C15)
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOP v1.92 - DT50:
- 3.161 h
- Test condition:
- C13 (24 h day)
- DT50:
- 3.089 h
- Test condition:
- C15 (24 h day)
Reference
1) Atmer 163 (C13)
SMILES : CCCCCCCCCCCCCN(CCO)(CCO)
MOL FOR: C17 H37 N1 O2
MOL WT : 287.49
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 55.5404 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 66.2800 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 = 121.8204 E-12 cm3/molecule-sec
HALF-LIFE = 0.132 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 3.161 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
2) Atmer 163 (C15)
SMILES : CCCCCCCCCCCCCCCN(CCO)(CCO)
MOL FOR: C19 H41 N1 O2
MOL WT : 315.54
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 58.3665 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 66.2800 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 = 124.6465 E-12 cm3/molecule-sec
HALF-LIFE = 0.129 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 3.089 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
Description of key information
Calculated half life in air is 3.089 - 3.161 h (24 h day; OH-concentration 0.5E+06 OH/cm³).
Key value for chemical safety assessment
Additional information
Based on an estimation using SRC AOP v1.92 with SMILES notations, Atmer 163 (CAS No. 97925-95 -6) is susceptible to indirect photodegradation in air. The estimated half time for the reaction with OH-radicals is 3.089 - 3.161 h (24 h day; OH-concentration 0.5E+06 OH/cm³). The estimated half-life varies between the test material components since the substance is a multi-constituent.
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