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Phototransformation in air

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Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE : EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): AOPWIN v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN : The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers, as referred in the On-Line User's Guide of the model. Syracuse Research Corporation has derived some additional fragment and reaction values from more recent experimental data. Appendix I of the On-Line User's Guide lists all fragment and reaction values used by AOPWIN. The complete training sets for AOPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible. Anyway, the fragments included in the molecule are present in compounds considered in the model.

6. ADEQUACY OF THE RESULT: The prediction is considered adequate for the purpose of the risk assessment as a weight-of evidence result, as the model is considered reliable and the molecule fragments are present in compounds considered in the model.
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
Principles of method if other than guideline:
The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.  It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996).
AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995).  In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from new experimental data. A journal article that discusses the Atmospheric Oxidation Program has been published (Meylan and Howard, 1993).
AOPWIN requires only a chemical structure to make these predictions.
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation: HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC
DT50:
ca. 0.25 h
Test condition:
OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day

SMILES : HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=

        CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC

CHEM   : Oils, fish, sulfated, ammonium salt

MOL FOR: C65 H106 N1 O10 S1

MOL WT : 1093.63

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

Hydrogen Abstraction       =  48.2274 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 = 507.6000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 576.0000 E-12 cm3/molecule-sec [Trans-isomer]

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 = 555.8274 E-12 cm3/molecule-sec [Cis-isomer]

  OVERALL OH Rate Constant = 624.2274 E-12 cm3/molecule-sec [Trans-isomer]

  HALF-LIFE =   13.855 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

  HALF-LIFE =   12.337 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

........................  ** Designates Estimation(s) Using ASSUMED Value(s)

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

  OVERALL OZONE Rate Constant =  117.000000 E-17 cm3/molecule-sec [Cis-]

  OVERALL OZONE Rate Constant =  180.000000 E-17 cm3/molecule-sec [Trans-]

  HALF-LIFE =  14.105 Min (at 7E11 mol/cm3) [Cis-isomer]

  HALF-LIFE =  9.168 Min (at 7E11 mol/cm3) [Trans-isomer]

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database:  NO Structure Matches

Conclusions:
In the atmosphere a representative molecule of the sulfated oils (oils, fish, sulfated, ammonium salt) is degraded by reaction with photochemically-produced hydroxyl radicals with a half-life of approximately 0.25 hours.
Executive summary:

The stability of a representative molecule of the sulfated oils (oils, fish, sulfated, ammonium salt) in the atmosphere was estimated using the software AOPWIN (v 1.92). It is predicted that the molecule will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be approximately 0.25 hours.

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE : EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): AOPWIN v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN : The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers, as referred in the On-Line User's Guide of the model. Syracuse Research Corporation has derived some additional fragment and reaction values from more recent experimental data. Appendix I of the On-Line User's Guide lists all fragment and reaction values used by AOPWIN. The complete training sets for AOPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible. Anyway, the fragments included in the molecule are present in compounds considered in the model.

6. ADEQUACY OF THE RESULT: The prediction is considered adequate for the purpose of the risk assessment as a weight-of evidence result, as the model is considered reliable and the molecule fragments are present in compounds considered in the model.
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
Principles of method if other than guideline:
The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.  It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996).
AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995).  In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from new experimental data. A journal article that discusses the Atmospheric Oxidation Program has been published (Meylan and Howard, 1993).
AOPWIN requires only a chemical structure to make these predictions.
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation: O=C(CCC=CCC=CCC=CCC=CCC=CCCC(CC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
DT50:
ca. 0.25 h
Test condition:
OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day

SMILES : O=C(CCC=CCC=CCC=CCC=CCC=CCCC(CC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=C

        CCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC

CHEM   : Oils, fish,sulated, sodium salt

MOL FOR: C65 H103 O10 S1 Na1

MOL WT : 1099.59

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

Hydrogen Abstraction       =  48.2274 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 = 507.6000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 576.0000 E-12 cm3/molecule-sec [Trans-isomer]

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 = 555.8274 E-12 cm3/molecule-sec [Cis-isomer]

  OVERALL OH Rate Constant = 624.2274 E-12 cm3/molecule-sec [Trans-isomer]

  HALF-LIFE =   13.855 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

  HALF-LIFE =   12.337 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

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

  OVERALL OZONE Rate Constant =  117.000000 E-17 cm3/molecule-sec [Cis-]

  OVERALL OZONE Rate Constant =  180.000000 E-17 cm3/molecule-sec [Trans-]

  HALF-LIFE =  14.105 Min (at 7E11 mol/cm3) [Cis-isomer]

  HALF-LIFE =  9.168 Min (at 7E11 mol/cm3) [Trans-isomer]

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database:  NO Structure Matches

Conclusions:
In the atmosphere a representative molecule of the sulfated oils (oils, fish, sulfated, ammonium salts) is degraded by reaction with photochemically-produced hydroxyl radicals with a half-life of approximately 0.25 hours.
Executive summary:

The stability of a representative molecule of the sulfated oils in the atmosphere was estimated using the software AOPWIN (v 1.92). It is predicted that the molecule will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be approximately 0.25 hours.

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE : EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): AOPWIN v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN : The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers, as referred in the On-Line User's Guide of the model. Syracuse Research Corporation has derived some additional fragment and reaction values from more recent experimental data. Appendix I of the On-Line User's Guide lists all fragment and reaction values used by AOPWIN. The complete training sets for AOPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible. Anyway, the fragments included in the molecule are present in compounds considered in the model.

6. ADEQUACY OF THE RESULT: The prediction is considered adequate for the purpose of the risk assessment as a weight-of evidence result, as the model is considered reliable and the molecule fragments are present in compounds considered in the model.
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
Principles of method if other than guideline:
The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.  It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996).
AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995).  In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from new experimental data. A journal article that discusses the Atmospheric Oxidation Program has been published (Meylan and Howard, 1993).
AOPWIN requires only a chemical structure to make these predictions.
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation: HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC
DT50:
ca. 0.7 h
Test condition:
OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day

SMILES : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)

        CCCCCCCC=CCCCCCCCC)CCCCCCCCC

CHEM   : Oils, vegetable, sulfated, ammonium salts

MOL FOR: C57 H108 N1 O10 S1

MOL WT : 999.56

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

Hydrogen Abstraction       =  66.6693 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 = 112.8000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 128.0000 E-12 cm3/molecule-sec [Trans-isomer]

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 = 179.4694 E-12 cm3/molecule-sec [Cis-isomer]

  OVERALL OH Rate Constant = 194.6693 E-12 cm3/molecule-sec [Trans-isomer]

  HALF-LIFE =    0.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

  HALF-LIFE =    0.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

........................  ** Designates Estimation(s) Using ASSUMED Value(s)

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

  OVERALL OZONE Rate Constant =  26.000000 E-17 cm3/molecule-sec [Cis-]

  OVERALL OZONE Rate Constant =  40.000000 E-17 cm3/molecule-sec [Trans-]

  HALF-LIFE =  1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

  HALF-LIFE =  0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database:  NO Structure Matches

Conclusions:
In the atmosphere the representative molecule of the substance is degraded by reaction with photochemically-produced hydroxyl radicals with a half-life of approximately 0.7 hours.
Executive summary:

The stability of the representative molecule of the substance in the atmosphere was estimated using the software AOPWIN (v 1.92). It is predicted that the substance will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be approximately 0.7 hours.

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE : EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): AOPWIN v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN : The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers, as referred in the On-Line User's Guide of the model. Syracuse Research Corporation has derived some additional fragment and reaction values from more recent experimental data. Appendix I of the On-Line User's Guide lists all fragment and reaction values used by AOPWIN. The complete training sets for AOPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible. Anyway, the fragments included in the molecule are present in compounds considered in the model.

6. ADEQUACY OF THE RESULT: The prediction is considered adequate for the purpose of the risk assessment as a weight-of evidence result, as the model is considered reliable and the molecule fragments are present in compounds considered in the model.
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
Principles of method if other than guideline:
The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.  It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996).
AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995).  In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from new experimental data. A journal article that discusses the Atmospheric Oxidation Program has been published (Meylan and Howard, 1993).
AOPWIN requires only a chemical structure to make these predictions.
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation: O=C(CCCCCCCC=CCCCCCCCC)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OS(=O)(=O)O[Na]
DT50:
ca. 0.7 h
Test condition:
OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day

SMILES : O=C(CCCCCCCC=CCCCCCCCC)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(C

        CCCCCCCC)OS(=O)(=O)O[Na]

CHEM   : Oils, vegetable, sulfated, sodium salts

MOL FOR: C57 H105 O10 S1 Na1

MOL WT : 1005.52

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

Hydrogen Abstraction       =  66.6694 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 = 112.8000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 128.0000 E-12 cm3/molecule-sec [Trans-isomer]

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 = 179.4694 E-12 cm3/molecule-sec [Cis-isomer]

  OVERALL OH Rate Constant = 194.6694 E-12 cm3/molecule-sec [Trans-isomer]

  HALF-LIFE =    0.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

  HALF-LIFE =    0.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

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

  OVERALL OZONE Rate Constant =  26.000000 E-17 cm3/molecule-sec [Cis-]

  OVERALL OZONE Rate Constant =  40.000000 E-17 cm3/molecule-sec [Trans-]

  HALF-LIFE =  1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

  HALF-LIFE =  0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database:  NO Structure Matches

Conclusions:
In the atmosphere a representative molecule of the sulfated oils (Oils, vegetable, sulfated, sodium salts) is degraded by reaction with photochemically-produced hydroxyl radicals with a half-life of approximately 0.7 hours.
Executive summary:

The stability of a representative molecule of the sulfated oils (Oils, vegetable, sulfated, sodium salts) in the atmosphere was estimated using the software AOPWIN (v 1.92). It is predicted that the substance will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be approximately 0.7 hours.

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE : EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): AOPWIN v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN : The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers, as referred in the On-Line User's Guide of the model. Syracuse Research Corporation has derived some additional fragment and reaction values from more recent experimental data. Appendix I of the On-Line User's Guide lists all fragment and reaction values used by AOPWIN. The complete training sets for AOPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible. Anyway, the fragments included in the molecule are present in compounds considered in the model.

6. ADEQUACY OF THE RESULT: The prediction is considered adequate for the purpose of the risk assessment as a weight-of evidence result, as the model is considered reliable and the molecule fragments are present in compounds considered in the model.
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
Principles of method if other than guideline:
The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.  It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996).
AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995).  In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from new experimental data. A journal article that discusses the Atmospheric Oxidation Program has been published (Meylan and Howard, 1993).
AOPWIN requires only a chemical structure to make these predictions.
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation: HN(H)(H)OS(=O)(=O)OC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCC
DT50:
ca. 0.5 h
Test condition:
OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day

SMILES : HN(H)(H)OS(=O)(=O)OC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC

        )OC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCC

CHEM   : Castor oil, sulfated, ammonium salt

MOL FOR: C57 H106 N1 O12 S1

MOL WT : 1029.54

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

Hydrogen Abstraction       =  81.0339 E-12 cm3/molecule-sec

**Reaction with N, S and -OH =   0.2800 E-12 cm3/molecule-sec

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

Addition to Olefinic Bonds = 169.2000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 192.0000 E-12 cm3/molecule-sec [Trans-isomer]

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 = 250.5139 E-12 cm3/molecule-sec [Cis-isomer]

  OVERALL OH Rate Constant = 273.3139 E-12 cm3/molecule-sec [Trans-isomer]

  HALF-LIFE =    0.512 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

  HALF-LIFE =   28.177 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

........................  ** Designates Estimation(s) Using ASSUMED Value(s)

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

  OVERALL OZONE Rate Constant =  39.000000 E-17 cm3/molecule-sec [Cis-]

  OVERALL OZONE Rate Constant =  60.000000 E-17 cm3/molecule-sec [Trans-]

  HALF-LIFE =  0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]

  HALF-LIFE =  0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database:  NO Structure Matches

Conclusions:
In the atmosphere a representative molecule of the sulfated oils (castor oil, sulfated, ammonium salt) is degraded by reaction with photochemically-produced hydroxyl radicals with a half-life of approximately 0.5 hours.
Executive summary:

The stability of a representative molecule of the sulfated oils (castor oil, sulfated, ammonium salt) in the atmosphere was estimated using the software AOPWIN (v 1.92). It is predicted that the molecule will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be approximately 0.5 hours.

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE : EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): AOPWIN v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN : The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers, as referred in the On-Line User's Guide of the model. Syracuse Research Corporation has derived some additional fragment and reaction values from more recent experimental data. Appendix I of the On-Line User's Guide lists all fragment and reaction values used by AOPWIN. The complete training sets for AOPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible. Anyway, the fragments included in the molecule are present in compounds considered in the model.

6. ADEQUACY OF THE RESULT: The prediction is considered adequate for the purpose of the risk assessment as a weight-of evidence result, as the model is considered reliable and the molecule fragments are present in compounds considered in the model.
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
Principles of method if other than guideline:
The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.  It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996).
AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995).  In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from new experimental data. A journal article that discusses the Atmospheric Oxidation Program has been published (Meylan and Howard, 1993).
AOPWIN requires only a chemical structure to make these predictions.
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation: C(=O)(CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC
DT50:
ca. 0.5 h
Test condition:
OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day

SMILES : O=C(CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCC(O)CCC

        CCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC

CHEM   : Castor oil, sulfated, sodium salt

MOL FOR: C57 H103 O12 S1 Na1

MOL WT : 1035.50

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

Hydrogen Abstraction       =  81.0339 E-12 cm3/molecule-sec

Reaction with N, S and -OH =   0.2800 E-12 cm3/molecule-sec

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

Addition to Olefinic Bonds = 169.2000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 192.0000 E-12 cm3/molecule-sec [Trans-isomer]

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 = 250.5139 E-12 cm3/molecule-sec [Cis-isomer]

  OVERALL OH Rate Constant = 273.3139 E-12 cm3/molecule-sec [Trans-isomer]

  HALF-LIFE =    0.512 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

  HALF-LIFE =   28.177 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

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

  OVERALL OZONE Rate Constant =  39.000000 E-17 cm3/molecule-sec [Cis-]

  OVERALL OZONE Rate Constant =  60.000000 E-17 cm3/molecule-sec [Trans-]

  HALF-LIFE =  0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]

  HALF-LIFE =  0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database:  NO Structure Matches

Conclusions:
In the atmosphere a representative molecule of the sulfated oils (castor oil, sulfated, sodium salt) is degraded by reaction with photochemically-produced hydroxyl radicals with a half-life of approximately 0.5 hours.
Executive summary:

The stability of a representative molecule of the sulfated oils (castor oil, sulfated, sodium salt) in the atmosphere was estimated using the software AOPWIN (v 1.92). It is predicted that the molecule will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be approximately 0.5 hours.

Description of key information

Half-life for reaction with photochemically-produced hydroxyl radicals was estimated for sulfated oils representative molecules and resulted to be approximately 0.5 hours (OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day).

Key value for chemical safety assessment

Half-life in air:
0.5 h

Additional information

The stability of representative molecules of sulfated oils in the atmosphere was estimated using the software AOPWIN (v 1.92). The molecules were predicted to be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air resulted to range from 0.25 to 0.7 hours, with an average of approximately 0.5 hours, setting the following default values: OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day.