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Environmental fate & pathways

Phototransformation in air

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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: Results obtained for representative components of the substance, by calculations with a valid QSAR
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
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
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No test surrogate
Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92
Light source:
other: calculated data
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- 25°C
- 12 hrs day
- 1.5 x 10^6 OH/cm3
Reference substance:
no
Preliminary study:
No preliminary study
Test performance:
Not applicable
DT50:
0.963 d
Test condition:
Calculated values
DT50:
11.552 h
Test condition:
Calculated values
Transformation products:
not specified
Results with reference substance:
Not applicable

  Table 1. AOPWIN results for n-Decane

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

10

n-Decane

CCCCCCCCCC

C10H22

18.1757

0.588

7.062

 

 

 

 

Validity criteria fulfilled:
not applicable
Conclusions:
The half-life of decane is 0.963 d. This value is largely below the trigger limit (2 days). Therefore, decane is not persistent.
Executive summary:

The phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation.

The phototransformation rate is 11.11 x 10-12 cm3/molecule/sec.The calculated half-life is 0.963 d (11.552 hrs). This value is largely below the trigger limit (2 days). Therefore, Decane is not persistent.

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: Results obtained for representative components of the substance, by calculations with a valid QSAR
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
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
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No test surrogate
Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92
Light source:
other: calculated data
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- 25°C
- 12 hrs day
- 1.5 x 10^6 OH/cm3
Reference substance:
no
Preliminary study:
No preliminary study
Test performance:
Not applicable
DT50:
0.854 d
Test condition:
Calculated values
DT50:
10.249 h
Test condition:
Calculated values
Transformation products:
not specified
Results with reference substance:
Not applicable

  Table 1. AOPWIN results forn-undecane

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

11

n-Undecane

CCCCCCCCCC

C11H24

12.5235

0.854

10.249

 

 

 

 

Validity criteria fulfilled:
not applicable
Conclusions:
The half-life of undecane is 0.854 d. This value is largely below the trigger limit (2 days). Therefore, undecane is not persistent.
Executive summary:

The phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation.

The phototransformation rate is 12.52 x 10-12 cm3/molecule/sec.The calculated half-life is 0.854 d (10.249 hrs). This value is largely below the trigger limit (2 days). Therefore, Undecane is not persistent.

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: Results obtained for representative components of the substance, by calculations with a valid QSAR
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
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No test surrogate
Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92
Light source:
other: calculated data
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- 25°C
- 12 hrs day
- 1.5 x 10^6 OH/cm3
Reference substance:
no
Preliminary study:
No preliminary study
Test performance:
Not applicable
DT50:
0.767 d
Test condition:
Calculated values
DT50:
9.21 h
Test condition:
Calculated values
Transformation products:
not specified
Results with reference substance:
Not applicable

  Table 1. AOPWIN results forn-dodecane

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

12

n-Dodecane

CCCCCCCCCCC

C12H26

13.9366

0.767

9.210

 

 

 

 

Validity criteria fulfilled:
not applicable
Conclusions:
The half-life of dodecane is 0.767 d. This value is largely below the trigger limit (2 days). Therefore, dodecane is not persistent.
Executive summary:

The phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation.

The phototransformation rate is 13.94 x 10-12 cm3/molecule/sec.The calculated half-life is 0.767 d (9.210 hrs). This value is largely below the trigger limit (2 days). Therefore, Dodecane is not persistent.

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: Results obtained for representative components of the substance, by calculations with a valid QSAR
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
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
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No test surrogate
Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92
Light source:
other: calculated data
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- 25°C
- 12 hrs day
- 1.5 x 10^6 OH/cm3
Reference substance:
no
Preliminary study:
No preliminary study
Test performance:
Not applicable
DT50:
0.638 d
Test condition:
Calculated values
DT50:
7.657 h
Test condition:
Calculated values
Transformation products:
not specified
Results with reference substance:
Not applicable

  Table 1. AOPWIN results forn-tetradecane

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

14

n-Tetradecane

CCCCCCCCCCCCC

C14H30

16.7627

0.638

7.657

 

 

 

 

Validity criteria fulfilled:
not applicable
Conclusions:
The half-life of tetradecane is 0.638 d. This value is largely below the trigger limit (2 days). Therefore, tetradecane is not persistent.
Executive summary:

The phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation.

The phototransformation rate is 16.76 x 10-12 cm3/molecule/sec.The calculated half-life is 0.638 d (7.657 hrs). This value is largely below the trigger limit (2 days). Therefore, Tetradecane is not persistent.

Description of key information

Decane half-life in air is 0.963 days. Therefore, decane is to be considered as not persistent in the atmospheric compartment (DT50 less than 2 days).

Undecane half-life in air is 0.854 days. Therefore, undecane is to be considered as not persistent in the atmospheric compartment (DT50 less than 2 days).

Dodecane half-life in air is 0.767 days. Therefore, dodecane is to be considered as not persistent in the atmospheric compartment (DT50 less than 2 days).

Tetradecane half-life in air is 0.648 days. Therefore, tetradecane is to be considered as not persistent in the atmospheric compartment (DT50 less than 2 days).

Key value for chemical safety assessment

Additional information

The phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation.

The phototransformation rate of decane is 11.11 x 10-12 cm3/molecule/sec. The calculated half-life is 0.963 d (11.552 hrs). This value is largely below the trigger limit (2 days). Therefore, decane is not persistent.

The phototransformation rate of undecane is 12.52 x 10-12 cm3/molecule/sec. The calculated half-life is 0.854 d (10.249 hrs). This value is largely below the trigger limit (2 days). Therefore, undecane is not persistent.

The phototransformation rate for dodecane is 13.94 x 10-12 cm3/molecule/sec. The calculated half-life is 0.767 d (9.210 hrs). This value is largely below the trigger limit (2 days). Therefore, dodecane is not persistent.

The phototransformation rate of tetradecane is 16.76 x 10-12 cm3/molecule/sec. The calculated half-life is 0.638 d (7.657 hrs). This value is largely below the trigger limit (2 days). Therefore, tetradecane is not persistent.