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EC number: 297-628-2 | CAS number: 93685-80-4
Phototransformation in air
Administrative data
Link to relevant study record(s)
- 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:
- The justification for read across is provided 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 representative constituents 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:
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:
- >= 0.254 - <= 0.85 d
- Test condition:
- Range calculated for the selected constituents
- DT50:
- >= 3.047 - <= 10.195 h
- Test condition:
- Range calculated for the selected constituents
- Transformation products:
- not specified
- Results with reference substance:
- Not applicable
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The half-lives of selected constituents of Hydrocarbons, C14-C20, aliphatics, ≤2% aromatics were in the range 0.254-0.850 d. These values are largely below the trigger limit (2 days). Therefore, Hydrocarbons, C14-C20, aliphatics, ≤2% aromatics are not persistent.
- Executive summary:
Hydrocarbons, C14 -C20, aliphatics, ≤2% aromatics are UVCBs. Therefore, the phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation of selected hydrocarbons likely to be constituents of Hydrocarbons, C14 -C20, aliphatics, ≤2% aromatics. The single representative hydrocarbons were selected among allt he classes and the whole carbon range of the category.
The phototransformation rate is in the range 12.59 -42.13 x 10-12 cm3/molecule/sec. The calculated half-lives are in the range 0.254 -0.850 d (3.047 -10.195 hrs). These values are largely below the trigger limit (2 days). Therefore, Hydrocarbons, C14-C20, aliphatics, ≤2% aromatics are 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 by calculations with a valid QSAR
- Justification for type of information:
- The justification for read across is provided 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:
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:
- 0.424 d
- Test condition:
- Calculated values
- DT50:
- 5.085 h
- Test condition:
- Calculated values
- Transformation products:
- not specified
- Results with reference substance:
- Not applicable
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The half-life of icosane is 0.424 d. This value is largely below the trigger limit (2 days). Therefore, icosane is not persistent.
- Executive summary:
The phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation.
The phototransformation rate is 25.24 x 10-12 cm3/molecule/sec.The calculated half-life is 0.424 d (5.085 hrs). This value is largely below the trigger limit (2 days). Therefore, icosane is not persistent.
- Endpoint:
- phototransformation in air
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
Referenceopen allclose all
Table 1. AOPWIN results for n-Paraffins32
(25°C - 12 hrs day - 1.5 x 106OH/cm3)
C nr. |
Name Smiles |
Formula |
Overall OH rate constant (10-12cm3/molecule sec) |
Half-life |
|
Days |
Hours |
||||
13 |
n-Tridecane CCCCCCCCCCCCC |
C13H28 |
15.3496 |
0.697 |
8.362 |
14 |
n-Tetradecane CCCCCCCCCCCCCC |
C14H30 |
16.7627 |
0.638 |
7.657 |
15 |
n-Pentadecane CCCCCCCCCCCCCCC |
C15H32 |
18.1757 |
0.588 |
7.062 |
16 |
n-Hexadecane CCCCCCCCCCCCCCCC |
C16H34 |
19.5888 |
0.546 |
6.552 |
17 |
n-Heptadecane CCCCCCCCCCCCCCCCC |
C17H36 |
21.0018 |
0.509 |
6.111 |
18 |
n-Octadecane CCCCCCCCCCCCCCCCCC |
C18H38 |
22.4149 |
0.477 |
5.726 |
19 |
n-Nonadecane CCCCCCCCCCCCCCCCCCC |
C19H40 |
23.8279 |
0.449 |
5.387 |
20 |
n-Eicosane CCCCCCCCCCCCCCCCCCCC |
C20H42 |
25.2410 |
0.424 |
5.085 |
Table 2. AOPWIN results for Isoparaffins
(25°C - 12 hrs day - 1.5 x 106OH/cm3)
C nr. |
Name Smiles |
Formula |
Overall OH rate constant (10-12cm3/molecule sec) |
Half-life |
|
Days |
Hours |
||||
13 |
2,6-Dimethylundecane CC(C)CCCC(C)CCCCC |
C13H28 |
15.6175 |
0.685 |
8.218 |
14 |
2,3,4,5-Tetramethyldecane CC(C)C(C)C(C)C(C)CCCCC |
C14H30 |
17.5829 |
0.608 |
7.300 |
15 |
2,4,6,8-Tetramethylundecane CC(C)CC(C)CC(C)CC(C)CCC |
C15H32 |
18.9960 |
0.563 |
6.757 |
16 |
2,4,6,8,10-Pentamethylundecane CC(C)CC(C)CC(C)CC(C)CC(C)C |
C16H34 |
20.4006 |
0.524 |
6.292 |
17 |
2,6,10-Trimethyltetradecane CCCCC(C)CCCC(C)CCCC(C)C |
C17H36 |
21.5459 |
0.496 |
5.957 |
18 |
2,6,10-Trimethylpentadecane CC(CCCC(CCCC(CCCCC)C)C)C |
C18H38 |
22.9589 |
0.466 |
5.591 |
19 |
Pristane C(CCCC(CCCC(CCCC(C)C)C)C)(C)C |
C19H40 |
24.3636 |
0.439 |
5.268 |
20 |
Phytane CCC(C)CCCC(C)CCCC(C)CCCC(C)C |
C20H42 |
26.0612 |
0.410 |
4.925 |
Table 3. AOPWIN results for n-Cyclohexanes
(25°C - 12 hrs day - 1.5 x 106OH/cm3)
C nr. |
Name Smiles |
Formula |
Overall OH rate constant (10-12cm3/molecule sec) |
Half-life |
|
Days |
Hours |
||||
13 |
1-Methylhexylcyclohexane C1CCCCC1C(C)CCCCC |
C13H26 |
19.3329 |
0.553 |
6.639 |
14 |
1,2,3,4-Tetraethylcyclohexane CCC1C(CC)C(CC)C(CC)CC1 |
C14H28 |
28.5308 |
0.475 |
5.697 |
15 |
2,4-Dimethylheptylcyclohexane C1CCCCC1CC(C)CC(C)CCC |
C15H30 |
22.4352 |
0.477 |
5.721 |
16 |
2,4-Dimethyloctylcyclohexane C1CCCCC1CC(C)CC(C)CCCC |
C16H32 |
23.8482 |
0.449 |
5.382 |
17 |
2,4-Dimethylnonylcyclohexane C1CCCCC1CC(C)CC(C)CCCCC |
C17H34 |
25.2613 |
0.433 |
5.081 |
18 |
n-Dodecylcyclohexane C(CCCC1)(C1)CCCCCCCCCCCC |
C18H36 |
26.1219 |
0.409 |
4.914 |
19 |
n-Tridecylcyclohexane C(CCCC1)(C1)CCCCCCCCCCCCC |
C19H38 |
27.5350 |
0.388 |
4.661 |
20 |
n-Tetramethylcyclohexane C(CCCC1)(C1)CCCCCCCCCCCCCC |
C20H40 |
28.9480 |
0.369 |
4.434 |
Table 4. AOPWIN results for “Other naphthenics”
(25°C - 12 hrs day - 1.5 x 106OH/cm3)
C nr. |
Name Smiles |
Formula |
Overall OH rate constant (10-12cm3/molecule sec) |
Half-life |
|
Days |
Hours |
||||
13 |
iso-Octylcyclopentane CC(C)CCCCCC1CCCC1 |
C13H26 |
15.7139 |
0.681 |
8.168 |
14 |
Iso-Nonylcyclopentane CC(C)CCCCCCC1CCCC1 |
C14H28 |
17.1269 |
0.625 |
7.494 |
15 |
Iso-Decylcyclopentane CC(C)CCCCCCCC1CCCC1 |
C15H30 |
18.5400 |
0.577 |
6.923 |
16 |
Iso-Decylcyclohexane C(CCCC1)(C1)CCCCCCCC(C)C |
C16H32 |
23.2874 |
0.459 |
5.512 |
17 |
1-Cyclohexyl-4,8-dimethylnonane C1CCCCC1CCCC(C)CCCC(C)C |
C17H34 |
24.9767 |
0.428 |
5.139 |
18 |
1,5-Dimethyl-1-(3,7-dimethyloctyl)cyclohexane C1C(C)CCC(C)C1CCC(C)CCCC(C)C |
C18H36 |
26.9421 |
0.397 |
4.764 |
19 |
1,5-Dimethyl-1-(3,7-dimethylnonyl)cyclohexane C1C(C)CCC(C)C1CCC(C)CCCC(C)CC |
C19H38 |
28.6398 |
0.373 |
4.482 |
20 |
1,5-Dimethyl-1-(3,7-dimethyldecyl)cyclohexane C1C(C)CCC(C)C1CCC(C)CCCC(C)CCC |
C20H40 |
30.0528 |
0.356 |
4.271 |
Table 5. AOPWIN results for Di-Naphthenics
(25°C - 12 hrs day - 1.5 x 106OH/cm3)
C nr. |
Name Smiles |
Formula |
Overall OH rate constant (10-12cm3/molecule sec) |
Half-life |
|
Days |
Hours |
||||
13 |
2,3,4-Trimethyldecalin C1CCC2C(C)C(C)C(C)CC2C1 |
C13H24 |
23.5923 |
0.453 |
5.440 |
14 |
Isobutyldecalin C1CCC2CCC(CC(C)C)CC2C1 |
C14H26 |
24.8554 |
0.430 |
5.164 |
15 |
2,3,4,5,6-Pentamethyldecalin C1C(C)C(C)C2C(C)C(C)C(C)CC2C1 |
C15H28 |
26.9708 |
0.397 |
4.759 |
16 |
2,3,4,5,6,7-Hexamethyldecalin CC1C(C)C(C)C2C(C)C(C)C(C)CC2C1 |
C16H30 |
28.6601 |
0.373 |
4.478 |
17 |
2,3,4,5,6,7,8-Heptamethyldecalin CC1C(C)C(C)C2C(C)C(C)C(C)CC2C1C |
C17H32 |
30.3494 |
0.352 |
4.229 |
18 |
Octamethyldecalin CC1C(C)C(C)C2C(C)C(C)C(C)C(C)C2C1C |
C18H34 |
32.0386 |
0.334 |
4.006 |
19 |
2,4-Dimethylheptyl-2-decalin C1CCC2CCC(CC(C)CC(C)CCC)CC2C1 |
C19H36 |
32.4814 |
0.329 |
3.952 |
20 |
2,4-Dimethyloctyl-2-decalin C1CCC2CCC(CC(C)CC(C)CCCC)CC2C1 |
C20H38 |
33.8945 |
0.316 |
3.787 |
Table 6. AOPWIN results for Polynaphthenics
(25°C - 12 hrs day - 1.5 x 106OH/cm3)
C nr. |
Name Smiles |
Formula |
Overall OH rate constant (10-12cm3/molecule sec) |
Half-life |
|
Days |
Hours |
||||
13 |
1,3,5-Trimethyladamantane C(C(CC1(C2)C)CC23C)C(C1)(C3)C |
C13H22 |
12.5902 |
0.850 |
10.195 |
14 |
Hydrophenanthrene C1CCC2CCC3CCCCC3C2C1 |
C14H24 |
28.5708 |
0.374 |
4.492 |
15 |
1-Methyldiadamantane C(C(C(CC1C2)C3C24C)C(C1)C45)C(C3)C5 |
C15H22 |
33.9161 |
0.315 |
3.784 |
16 |
Ethyl- hydro-phenanthrene C1CCC2CCC3CC(CC)CCC3C2C1 |
C16H28 |
32.0840 |
0.333 |
4.001 |
17 |
Iso-propyl-hydro-phenanthrene C1CCC2CCC3CC(C(C)C)CCC3C2C1 |
C17H30 |
33.4886 |
0.319 |
3.833 |
18 |
Iso-butyl-hydro-phenanthrene C1CCC2CCC3CC(CC(C)C)CCC3C2C1 |
C18H32 |
34.9017 |
0.306 |
3.678 |
19 |
5α-Androstane C(CC1)C(CCC2C(CCC3)(C4C3)C)(C1C2CC4)C |
C19H32 |
27.4927 |
0.389 |
4.669 |
20 |
Ethyl-hydrochrysene C1CCC2CCC3C4CCC(CC)CC4CCC3C2C1 |
C20H34 |
42.1302 |
0.254 |
3.047 |
Table 1. AOPWIN results for Icosane
C nr. |
Name Smiles |
Formula |
Overall OH rate constant (10-12cm3/molecule sec) |
Half-life |
|
Days |
Hours |
||||
20 |
Icosane CCCCCCCCCCCCCCCCC |
C20H42 |
25.2410 |
0.424 |
5.085 |
Description of key information
This data is being read across from the source studies that tested hydrocarbons C14-C20 aliphatics, ≤2% aromatics and icosane based on analogue read across. The justification for read across is provided as an attachment in IUCLID Section 13.
The phototransformation rate for hydrocarbons C14-C20 aliphatics, ≤2% aromatics is in the range 12.59 - 42.13 x 10-12 cm3/molecule/sec.The calculated half-lives are in the range 0.254 - 0.850 d (3.047 -10.195 hrs).
Icosane half-life in air is 0.424 days. Therefore icosane is to be considered as not persistent in the atmospheric compartment (DT50 less than 2 days).
Key value for chemical safety assessment
Additional information
Hydrocarbons, C14 -C20, aliphatics, ≤2% aromatics are UVCBs. Therefore, the phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation of selected hydrocarbons likely to be constituents of Hydrocarbons, C14 -C20, aliphatics, ≤2% aromatics. The single representative hydrocarbons were selected among all the classes and the whole carbon range.
The phototransformation rate is in the range 12.59 - 42.13 x 10-12 cm3/molecule/sec. The calculated half-lives are in the range 0.254 - 0.850 d (3.047 -10.195 hrs). These values are largely below the trigger limit (2 days). Therefore, Hydrocarbons, C14-C20, aliphatics, ≤2% aromatics are not persistent.
The phototransformation rate for icosane is 25.24 x 10-12 cm3/molecule/sec.The calculated half-life is 0.424 d (5.085 hrs). This value is largely below the trigger limit (2 days). Therefore, icosane is not persistent.
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