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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: Scientifically acceptable calculation
Principles of method if other than guideline:
AOPWIN v1.92
GLP compliance:
no
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
There is no specific data on the substance. Read-across to the properties of Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester (EC 613-848-7, CAS65870-94-2) is applicable based on the similarity in structure and physico-chemical properties. The justification for read-across is presented in Section 13 Assessment reports- Read-across justification.
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 E06 OH/ cm³
- Degradation rate constant: 22.9504E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOP v1.92
DT50:
0.466 d
Test condition:
based on 12-hr day; 1.5E6 OH/cm3
DT50:
5.593 h
Test condition:
based on 12-hr day; 1.5E6 OH/cm3

AOP Program (v1.92) Results:

===========================

SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C

C(C)(C)(C))

CHEM  : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1

-oxohexyl)oxy]methyl]-1,3-propanediyl] ester

MOL FOR: C33 H62 O6

MOL WT : 554.86

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction      = 22.9504 E-12 cm3/molecule-sec

Reaction with N, S and -OH =  0.0000 E-12 cm3/molecule-sec

Addition to Triple Bonds  =  0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds =  0.0000 E-12 cm3/molecule-sec

Addition to Aromatic Rings =  0.0000 E-12 cm3/molecule-sec

Addition to Fused Rings   =  0.0000 E-12 cm3/molecule-sec

 

OVERALL OH Rate Constant = 22.9504 E-12 cm3/molecule-sec

HALF-LIFE =    0.466 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE =    5.593 Hrs

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable calculation
Principles of method if other than guideline:
AOPWIN v1.92
GLP compliance:
no
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
The justification for read-across is presented in Section 13 Assessment reports- Read-across justification.
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 OH/ cm³
- Degradation rate constant: 28.8037 E-12 cm3/molecule-sec for C30 H56 O6; 37.2820 E-12 cm3/molecule-sec for C36 H68 O6
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOP v1.92
DT50:
0.557 d
Test condition:
based on 24-hours day, C30 H56 O6
DT50:
0.43 d
Test condition:
based on 24-hr day; C36 H68 O6

In order to covering the range of chain length of the test substance, the calculation was realised with smiles-codes for the shortest and longest chain length.

AOP Program (v1.92) Results:

===========================

SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC

CHEM  :

MOL FOR: C30 H56 O6

MOL WT : 512.78

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction      = 28.8037 E-12 cm3/molecule-sec

Reaction with N, S and -OH =  0.0000 E-12 cm3/molecule-sec

Addition to Triple Bonds  =  0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds =  0.0000 E-12 cm3/molecule-sec

Addition to Aromatic Rings =  0.0000 E-12 cm3/molecule-sec

Addition to Fused Rings   =  0.0000 E-12 cm3/molecule-sec

 

OVERALL OH Rate Constant = 28.8037 E-12 cm3/molecule-sec

HALF-LIFE =    0.557 Days (24-hr day; 0.5E6 OH/cm3)

HALF-LIFE =   13.368 Hrs

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

 

****** NO OZONE REACTION ESTIMATION ******

(ONLY Olefins and Acetylenes are Estimated)

 

Experimental Database: NO Structure Matches

AOP Program (v1.92) Results:

===========================

SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC

CHEM  :

MOL FOR: C36 H68 O6

MOL WT : 596.94

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction      = 37.2820 E-12 cm3/molecule-sec

Reaction with N, S and -OH =  0.0000 E-12 cm3/molecule-sec

Addition to Triple Bonds  =  0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds =  0.0000 E-12 cm3/molecule-sec

Addition to Aromatic Rings =  0.0000 E-12 cm3/molecule-sec

Addition to Fused Rings   =  0.0000 E-12 cm3/molecule-sec

 

OVERALL OH Rate Constant = 37.2820 E-12 cm3/molecule-sec

HALF-LIFE =    0.430 Days (24-hr day; 0.5E6 OH/cm3)

HALF-LIFE =   10.328 Hrs

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

 

****** NO OZONE REACTION ESTIMATION ******

(ONLY Olefins and Acetylenes are Estimated)

 

Experimental Database: NO Structure Matches

Endpoint:
phototransformation in air
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: analogue substance
Justification for type of information:
Calculation of phototransformation in air is not required because available data indicate that structural variation does not influence test results or adverse effect profile (see read-across and category justifications attached in Section 13).
Reason / purpose:
read-across source

Description of key information

Calculated half life in air is 0.466 days (24 hr day; OH-concentration 1.5E+06 OH/cm³) for the analogue substance.

Key value for chemical safety assessment

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

Additional information

There is no specific data on the substance. Read-across to the properties of Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester (EC 613-848-7, CAS65870-94-2) is applicable based on the similarity in structure and physico-chemical properties.

The justification for read-across is presented in Section 13 Assessment reports- Read-across justification.

Based on an estimation using SRC AOP v1.92 with smiles notation, the analogue substance is susceptible to indirect photodegradation in air. The estimated half time for the reaction with OH-radicals is 0.466 days (24 hr day; OH-concentration 1.5E+06 OH/cm³).