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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
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:
0.767 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.

Endpoint:
phototransformation in air
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
other:

Description of key information

This data is being read across from the source studies that tested decane, undecane, dodecane, tetradecane based on analogue read across.

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).

Standard tests for atmospheric oxidation half-lives are intended for single substances and are not appropriate for these complex substances. However, this endpoint is characterized using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of these substances with the PETRORISK model (see library tab in PETRORISK spreadsheet attached to IUCLID section 13).

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.