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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

KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.

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

KOCWIN predicted that the test compound has a Koc of 1120 L/kg and a log Koc of 3.0491.

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

KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.

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

KOCWIN predicted that d-limonene has a Koc of 1120 L/kg and a log Koc of 3.0491.

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

KOCWIN predicted that l-limonene has a Koc of 1120 L/kg and a log Koc of 3.0491.

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

KOCWIN predicted that terpinolene has a Koc of 1120 L/kg and a log Koc of 3.0491.

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

KOCWIN predicted that cineole has a Koc of 221.2 L/kg and a log Koc of 2.345.

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.

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).