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EC number: 285-550-1 | CAS number: 85116-97-8
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data

Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI section 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on supporting substances from the model's dataset. Supporting substances are predicted reasonably well and show a clear trend between the size (represented by molecular weight) and experimental and predicted Koc values. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.01, Log Kow based model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs and grouping of chemicals (R.6)
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOCWIN v2.01
Full reference and details of the used formulas can be found in:
1. Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.): Lewis Publishers (ISBN 1-56670-456-1).
2. US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation with QSAR
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11 (June 2017), KOCWIN v2.01, Log Kow based method
- Result based on calculated log Pow of: 15.85. - Type:
- Koc
- Value:
- 2 954 000 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Based on log Kow
- Type:
- log Koc
- Value:
- 9.47 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Based on log Kow
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI section 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on supporting substances from the model's dataset. Supporting substances are predicted reasonably well and show a clear trend between the size (represented by molecular weight) and experimental and predicted Koc values. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs and grouping of chemicals (R.6)
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOCWIN v2.01, MCI based method
Full reference and details of the used formulas can be found in:
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)
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation with QSAR
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v 4.11 (June 2017), KOCWIN v2.01, MCI based method
- Type:
- Koc
- Value:
- 510 700 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Based on MCI
- Type:
- log Koc
- Value:
- 8.708 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- 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
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.01, Log Kow based model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs and grouping of chemicals (R.6)
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOCWIN v2.01
Full reference and details of the used formulas can be found in:
1. Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.): Lewis Publishers (ISBN 1-56670-456-1).
2. US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation with QSAR
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11 (June 2017), KOCWIN v2.01, Log Kow based method
- Result based on calculated log Pow of: 6.00. - Type:
- Koc
- Value:
- 4 745 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Based on log Kow
- Type:
- log Koc
- Value:
- 3.676 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Based on log Kow
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- 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
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs and grouping of chemicals (R.6)
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOCWIN v2.01, MCI based method
Full reference and details of the used formulas can be found in:
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)
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation with QSAR
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v 4.11 (June 2017), KOCWIN v2.01, MCI based method
- Type:
- Koc
- Value:
- 1 857 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Based on MCI
- Type:
- log Koc
- Value:
- 3.269 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
Description of key information
Log Koc > 3 (QSAR, EPI Suite KOCWIN v2.01)
Key value for chemical safety assessment
Additional information
Information on the adsorption potential of Fatty acids, C16-18, esters with diethylene glycol (CAS No. 85116-97-8) was generated using two QSAR models (MCI and log Pow - regression based methods) implemented within the EPI Suite KOCWIN v2.01. Since the substance is of UVCB nature, two representative constituents were selected for QSAR estimations: a monoester constituent (2-(2-hydroxyethoxy)ethyl hexadecanoate) and a diester constituent (oxydi(ethane-2,1-diyl) dioctadecanoate).
Predicted log Koc values of the monoester constituent (2-(2-hydroxyethoxy)ethyl hexadecanoate) were 3.27 and 3.68, based on MCI and log Kow-based models, respectively, and the constituent falls into the applicability domain of the models.
Predicted log Koc values of the diester constituent (oxydi(ethane-2,1-diyl) dioctadecanoate) were 8.71 and 9.47, based on MCI and log Kow-based models, respectively and the constituent falls outside the applicability domain of the models due to its high log Kow. However, the predictions of both models were supported by fatty acid esters from the models’ dataset, retrieved by OECD QSAR Toolbox v4.5. Despite the low structural similarity to the target constituent, both models predict these fatty acid esters reasonably well and there is a clear trend between the size, in terms of molecular weight, and experimental and predicted Koc values.
In conclusion, the results for all constituents can be used in a weight of evidence approach and the log Koc of the substance Fatty acids, C16-18, esters with diethylene glycol (CAS No. 85116-97-8) can be estimated to range between 3.27 and 9.47.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
