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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:
2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculations with a valid QSAR
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
The phototransformation in air of the substance was calculated using AOPWIN v.1.92 (June 2008)
GLP compliance:
no
Remarks:
Calculated result
Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92 in EPI suite 4.0
Light source:
other:
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- temperature= 25°C
- concentration in OH= 1.5 x 10^6 OH/cm3 per 12 hours of daylight in the troposphere
- concentration in ozone= 7 x 10^11 O3 mol/cm3 in the troposphere
Reference substance:
no
Preliminary study:
No preliminary study
Test performance:
Not applicable
DT50:
0.7 h
Test condition:
Calculated values - degradation due to OH radicals reactions
DT50:
0.546 h
Test condition:
Calculated values -degradation due to O3 reaction
Key result
DT50:
0.308 h
Test condition:
Calculated value -Global dissipation in air due to OH and O3 reactions
Reaction with:
OH radicals
Rate constant:
0 cm³ molecule-1 d-1
Reaction with:
ozone
Rate constant:
< 0 cm³ molecule-1 d-1
Transformation products:
no
Results with reference substance:
Not applicable

  Table 1. AOPWIN results for 2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol

CAS N°

Name & Smile

Formula

rate constant

(cm3/molecule sec)

Half-life

Days

Hours

28219 -61 -6

2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol

OCC(=CCC(C(C(=C1)C)(C)C)C1)CC

C14H24O1

1.82 x 10^-10 with OH

0.029

0.705

   

28219 -61 -9

   2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol

OCC(=CCC(C(C(=C1)C)(C)C)C1)CC

   

C14H24O1

  

5.4x 10^-16 with O3

 0.023  0.546

 

 

 

 

Validity criteria fulfilled:
yes
Conclusions:
The half-life of the substance in the troposphere is 0.308 hour. This value is largely below the trigger limit of 2 days (according to POP criterion of Convention of Stockholm). Therefore, the substance has no potential for Long Distance Transport in air.
Executive summary:

The phototransformation in air was estimated by calculation with AOPWIN v1.92 tool.

The phototransformation rate is 1.82E-10 cm3/molecule/sec with OH radicals and 5.04E-16 cm3/molecule/sec with ozone. The calculated global half-life is 0.0051 day (0.308 hours). This value is largely below the trigger limit of 2 days as defined in the Convention of Stockholm as POP criterion.

Therefore, the substance is not classified as persistent in the troposphere and has no potential for Long Distance Transport through the air.

Description of key information

The phototransformation in air was estimated by calculation with AOPWIN v1.92 tool using the CAS number 28219-61-6 as input. 

Key value for chemical safety assessment

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

Additional information

The phototransformation rate is 1.82E-10 cm3/molecule/sec with OH radicals and 5.04E-16 cm3/molecule/sec with ozone.The calculated global half-life is 0.0051 day (0.308 hours). This value is largely below the trigger limit of 2 days as defined in the Convention of Stockholm as POP criterion.

Therefore, the test item is not classified as persistent in the troposphere and has no potential for Long Distance Transport through the air.