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EC number: 947-956-3 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: C(C(CC1C2)C1(C)C)(=C2)C
- Key result
- Type:
- Koc
- Value:
- 1 020 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.009 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: C(=CC=C(C1)C)(C1)C(C)C
- Key result
- Type:
- Koc
- Value:
- 1 120 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.049 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: C(C(CC1C2)C2)(C1(C)C)=C
- Key result
- Type:
- Koc
- Value:
- 1 020 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.009 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: C(=CCC(C(=C)C)C1)(C1)C
- Key result
- Type:
- Koc
- Value:
- 1 120 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.049 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: C(=CCC(C(=C)C)C1)(C1)C
- Key result
- Type:
- Koc
- Value:
- 1 120 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.049 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: C(=C(C)C)(CCC(=C1)C)C1
- Key result
- Type:
- Koc
- Value:
- 1 120 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.049 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: O(C(CCC1C2)(C2)C)C1(C)C
- Key result
- Type:
- Koc
- Value:
- 221.2 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 2.345 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 221.2 L/kg and Log Koc: 2.345.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 221.2 L/kg and Log Koc: 2.345.
Referenceopen allclose all
KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.
KOCWIN predicted that the test compound has a Koc of 1120 L/kg and a log Koc of 3.0491.
KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.
KOCWIN predicted that d-limonene has a Koc of 1120 L/kg and a log Koc of 3.0491.
KOCWIN predicted that l-limonene has a Koc of 1120 L/kg and a log Koc of 3.0491.
KOCWIN predicted that terpinolene has a Koc of 1120 L/kg and a log Koc of 3.0491.
KOCWIN predicted that cineole has a Koc of 221.2 L/kg and a log Koc of 2.345.
Description of key information
Weight of evidence: KOCWIN v2.00, MCI method. Koc was estimated to be 1020 -1120 L/kg for all main components. Thus, the test substance has been determined to be a Koc = 1120 L/kg and a Log Koc = 3.0491.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 120
Additional information
Weight of evidence: The soil adsorption coefficient of the main components are available from EpiSuite calculation:
Terpinolene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).
Camphene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1020 L/kg (Log Koc of 3.0087).
L-Limonene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).
D-Limonene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).
Alpha terpinene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).
Alpha pinene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1020 L/kg (Log Koc of 3.0087).
Cineole: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 221.2 L/kg (Log Koc of 2.345).
Based on the composition of the substance and a weight of evidence approach, the soil adsorption coefficient (Koc) is determined to be 1120 L/kg (Log Koc of 3.0491).
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