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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:
The justification for read across is provided as an attachment in IUCLID Section 13.
Reason / purpose:
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

  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

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:
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

  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

 

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:

Description of key information

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).

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 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.

 

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.