Registration Dossier
Registration Dossier
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EC number: 271-676-4 | CAS number: 68603-84-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption/desorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- KOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient) - GLP compliance:
- no
- Type of method:
- other: QSAR estimation
- Test temperature:
- 25 °C
- Type:
- Koc
- Remarks:
- Constituent: nonanoic acid
- Value:
- 52.75 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI method
- Type:
- Koc
- Remarks:
- Constituent: Octanoic acid
- Value:
- 28.94 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI method
- Type:
- Koc
- Remarks:
- Constituent: Heptanoic acid
- Value:
- 15.88 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI method
- Type:
- Koc
- Remarks:
- Constituent: Hexanoic acid
- Value:
- 8.715 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- MCI method
- Type:
- Koc
- Remarks:
- Constituent: Pentanoic acid
- Value:
- 4.782 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- MCI method
- Type:
- Koc
- Remarks:
- Constituent: Nonanoic acid
- Value:
- 111.5 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: log Kow method
- Type:
- Koc
- Remarks:
- Constituent: Octanoic acid
- Value:
- 69.23 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: log Kow method
- Type:
- Koc
- Remarks:
- Constituent: Heptanoic acid
- Value:
- 31.21 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- log Kow method
- Type:
- Koc
- Remarks:
- Constituent: Hexanoic acid
- Value:
- 16.51 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- log Kow method
- Type:
- Koc
- Remarks:
- Constituent: Pentanoic acid
- Value:
- 8.406 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- log Kow method
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsorption coefficients of all the constituents indicate that adsorption to soil is not expected (log Koc < 3). These estimated Koc values suggest that Carboxylic acids, C5-9 are expected to have high mobility in soil.
- Executive summary:
The adsorption coefficient (log Koc) was estimated to be less than 3 for all the constituents with both the used methods (MCI and log Kow) using the KOCWIN (v2.00) program.
- Endpoint:
- adsorption / desorption
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- other information
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Only secondary literature
- Principles of method if other than guideline:
- Method: other (calculation)
- Type of method:
- other: Qsar
- Media:
- soil
- Type:
- Koc
- Remarks:
- Calculated using log Kow and a regression-derived equation
- Value:
- >= 140 - <= 1 700 dimensionless
- Conclusions:
- The calculation results indicate this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts.
Referenceopen allclose all
The estimate refers to the uncharged molecule.
The Koc of this structure may be sensitive to pH! The estimated Koc represents a best-fit to the majority of experimental values however, the Koc may vary significantly with pH.
Nonanoic Acid
Koc Estimate from MCI: |
|
First Order Molecular Connectivity Index |
5.270 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
3.3471 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-1.6249 |
Corrected Log Koc |
1.7222 |
Estimated Koc |
52.75 L/kg |
Koc Estimate from Log Kow: |
|
Log Kow (experimental database) |
3.42 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
2.8168 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-0.7694 |
Corrected Log Koc |
2.0474 |
Estimated Koc: |
111.5 L/kg |
Octanoic Acid
Koc Estimate from MCI: |
|
First Order Molecular Connectivity Index |
4.770 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
3.0864 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-1.6249 |
Corrected Log Koc |
1.4616 |
Estimated Koc |
28.94 L/kg |
Koc Estimate from Log Kow: |
|
Log Kow (experimental database) |
3.05 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
2.6121 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-0.7694 |
Corrected Log Koc |
1.8428 |
Estimated Koc: |
69.23 L/kg |
Heptanoic Acid
Koc Estimate from MCI: |
|
First Order Molecular Connectivity Index |
4.270 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
2.8258 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-1.6249 |
Corrected Log Koc |
1.200 |
Estimated Koc |
15.88 L/kg |
Koc Estimate from Log Kow: |
|
Log Kow (experimental database) |
2.42 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
2.2637 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-0.7694 |
Corrected Log Koc |
1.4943 |
Estimated Koc: |
31.21 L/kg |
Hexanoic Acid
Koc Estimate from MCI: |
|
First Order Molecular Connectivity Index |
3.770 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
2.5651 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-1.6249 |
Corrected Log Koc |
0.9403 |
Estimated Koc |
8.715 L/kg |
Koc Estimate from Log Kow: |
|
Log Kow (experimental database) |
1.92 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
1.9871 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-0.7694 |
Corrected Log Koc |
1.2177 |
Estimated Koc: |
16.51 L/kg |
Pentanoic Acid
Koc Estimate from MCI: |
|
First Order Molecular Connectivity Index |
3.270 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
2.3045 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-1.6249 |
Corrected Log Koc |
0.6796 |
Estimated Koc |
4.782 L/kg |
Koc Estimate from Log Kow: |
|
Log Kow (experimental database) |
1.39 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
1.6940 |
Fragment Correction(s) |
|
* Organic acid (-CO-OH) |
-0.7694 |
Corrected Log Koc |
0.9246 |
Estimated Koc: |
8.406 L/kg |
Description of key information
The adsorption coefficients of all the constituents indicate that adsorption to soil is not expected (log Koc < 3). These estimated Koc values suggest that Carboxylic acids, C5-9 are expected to have high mobility in soil.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1.722
Additional information
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