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Environmental fate & pathways

Phototransformation in air

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Link to relevant study record(s)

Reference
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)

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.