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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:
supporting study
Study period:
26 July 2018
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Theoretical predictive model
Justification for type of information:
QSAR derived prediction of Nectaryl stability in atmosphere.
Guideline:
other: AOPWIN (v1.92) prediction model
Principles of method if other than guideline:
AOPWIN (v1.92) azmospheric degradation QSAR model. Module available in EPISuite (v4.11) (https://www.epa.gov/tsca-screening-tools/download-epi-suitetm-estimation-program-interface-v411)
GLP compliance:
no
Specific details on test material used for the study:
NECTARYL :
SMILES annotation - C1CCC(=O)C1CC(C)C2CCC(C)=CC2
Estimation method (if used):
AOPWIN (v1.92) azmospheric degradation QSAR model. Module available in EPISuite (v4.11) (https://www.epa.gov/tsca-screening-tools/download-epi-suitetm-estimation-program-interface-v411)
Validity criteria fulfilled:
not applicable
Conclusions:
The fate of NECTARYL in the atmospheric compartment has been modelled using the AopWin (v1.92) module of EPISuite (v4.11). The model predicts rapid atmospheric degradation with an atmospheric half-life of 1.171 hours based on reactions with hydroxyl radicals (12-hours of daylight per day), and, 0.64 hours half-life based on interactions with ozone (24-hour day). In addition, AopWin (v1.92) suggests that interactions with Nitrate radicals may well be important as a transformation mechanism.
The AEROWIN model predicts a low level of adsorption of the gaseous-phase NECTARYL to aerosol particulates (1.2 to 2.5 % depending on the model), and, thus suggests that the major portion of the airborne NECTARYL will be freely available to undergo gaseous-phase reactions with hydroxyl and ozone radicals.
Long-range atmospheric transport, and subsequent re-deposition, is, therefore, highly unlikely to be of any concern for Nectaryl.
Executive summary:

The fate of NECTARYL in the atmospheric compartment has been modelled using the AopWin (v1.92) module of EPISuite (v4.11).  The model predicts rapid atmospheric degradation with an atmospheric half-life of 1.171 hours based on reactions with hydroxyl radicals (12-hours of daylight per day), and, 0.64 hours half-life based on interactions with ozone (24-hour day).  In addition, AopWin (v1.92) suggests that interactions with Nitrate radicals may well be important as a transformation mechanism.  

The AEROWIN model (see EPISuite output attachment ("Nectaryl EPISuite (v4.11) 26 July 2018")) predicts a low level of adsorption of the gaseous-phase NECTARYL to aerosol particulates (1.2 to 2.5 % depending on the model), and, thus suggests that the major portion of the airborne NECTARYL will be freely available to undergo gaseous-phase reactions with hydroxyl and ozone radicals.

Long-range atmospheric transport, and subsequent re-deposition, is, therefore, highly unlikely to be of any concern for Nectaryl.

Description of key information

The fate of Nectaryl in the atmospheric compartment has been modelled using the AopWin (v1.92) module of EPISuite (v4.11).  The model predicts rapid atmospheric degradation with an atmospheric half-life of 1.171 hours based on reactions with hydroxyl radicals (12-hours of daylight per day), and, 0.64 hours half-life based on interactions with ozone (24-hour day).  In addition, AopWin (v1.92) suggests that interactions with Nitrate radicals may well be important as a transformation mechanism.  

The AEROWIN model predicts a low level of adsorption of the gaseous-phase Nectaryl to aerosol particulates (1.2 to 2.5 % depending on the model), and, thus suggests that the major portion of the airborne Nectaryl will be freely available to undergo gaseous-phase reactions with hydroxyl and ozone radicals.

Long-range atmospheric transport, and subsequent re-deposition, is, therefore, highly unlikely to be of any concern for Nectaryl.

Key value for chemical safety assessment

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