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EC number: 805-722-7 | CAS number: 1064082-81-0
- 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: screening
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 09.10.2019
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using experimentally derived log Kow (please refer to IUCLID section 4.7)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
- Specific details on test material used for the study:
- SMILES: O=CC(C)(C)COC(=O)C
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 1.36 (experimentally derived, please refer to IUCLID section 4.7)
- Key result
- Type:
- Koc
- Value:
- 24.13 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 1.383 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOCWIN v2.00 the log Koc of the test item was calculated to be 1.3825 and the Koc to be 24.13 L/kg at 25 °C.
- Executive summary:
The log Koc was calculated using KOCWIN v2.00 via log Kow method as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log Koc of the test item was calculated to 1.3825 and the Koc to be 24.13 L/kg at 25 °C.
Assessment of estimation domain
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 09.10.2019
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
- Specific details on test material used for the study:
- SMILES: O=CC(C)(C)COC(=O)C
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 1.077 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 0.032 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOCWIN v2.00 the log Koc of the test item was calculated to be 0.0321 and the Koc to be 1.077 L/kg at 25 °C.
- Executive summary:
The log Koc was calculated using KOCWIN v2.00 via MCI method as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 0.0321 and the Koc to be 1.077 L/kg at 25 °C.
Assessment of estimation domain
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 09.10.2019
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using experimentally derived log Kow (please refer to IUCLID section 4.7)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
- Specific details on test material used for the study:
- SMILES: CC1(C)CC(N)CC(C)(CN)C1
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 0.99 (experimentally derived, please refer to IUCLID section 4.7)
- Key result
- Type:
- Koc
- Value:
- 12.4 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 1.093 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOCWIN v2.00 the log Koc of the test item was calculated to be 1.0933 and the Koc to be 12.4 L/kg at 25 °C.
- Executive summary:
The log Koc was calculated using KOCWIN v2.00 via log Kow method as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log Koc of the test item was calculated to 1.0933 and the Koc to be 12.4 L/kg at 25 °C.
Assessment of estimation domain
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 09.10.2019
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
- Specific details on test material used for the study:
- SMILES: CC1(C)CC(N)CC(C)(CN)C1
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 211 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 2.324 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOCWIN v2.00 the log Koc of the test item was calculated to be 2.3242 and the Koc to be 211 L/kg at 25 °C.
- Executive summary:
The log Koc was calculated using KOCWIN v2.00 via MCI method as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 2.3242 and the Koc to be 211 L/kg at 25 °C.
Assessment of estimation domain
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=CC(C)(C)COC(=O)C
CHEM : 2,2-dimethyl-3-oxopropyl acetate
MOL FOR: C7 H12 O3
MOL WT : 144.17
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
-------------------------
Log Kow (user entered) |
1.36 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
1.6774 |
Fragment Correction(s) |
|
1 Ester (-C-CO-O-C-) or (HCO-O-C) |
-0.0656 |
1 Misc (C=O) Group (aliphatic attach) |
-0.2293 |
Corrected Log Koc |
1.3825 |
Estimated Koc |
24.13 L/kg |
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=CC(C)(C)COC(=O)C
CHEM : 2,2-dimethyl-3-oxopropyl acetate
MOL FOR: C7 H12 O3
MOL WT : 144.17
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index |
4.477 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
2.9337 |
Fragment Correction(s) |
|
1 Ester (-C-CO-O-C-) or (HCO-O-C) |
-1.2970 |
1 Misc (C=O) Group (aliphatic attach) |
-1.6047 |
Corrected Log Koc |
0.0321 |
Estimated Koc |
1.077 L/kg |
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC1(C)CC(N)CC(C)(CN)C1
CHEM : 3-aminomethyl-3,5,5-trimethylcyclohexylamine
MOL FOR: C10 H22 N2
MOL WT : 170.30
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
-------------------------
Log Kow (user entered) |
0.99 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
1.4727 |
Fragment Correction(s) |
|
1 Nitrogen to Carbon (aliphatic) (-N-C) |
-0.0218 |
1 Nitrogen-to-Cycloalkane (aliphatic) |
-0.3576 |
Corrected Log Koc |
1.0933 |
Estimated Koc |
12.4 L/kg |
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC1(C)CC(N)CC(C)(CN)C1
CHEM : 3-aminomethyl-3,5,5-trimethylcyclohexylamine
MOL FOR: C10 H22 N2
MOL WT : 170.30
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index |
5.369 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
3.3985 |
Fragment Correction(s) |
|
1 Nitrogen to Carbon (aliphatic) (-N-C) |
-0.2127 |
1 Nitrogen-to-Cycloalkane (aliphatic) |
-0.8616 |
Corrected Log Koc |
2.3242 |
Estimated Koc |
211 L/kg |
Description of key information
Due to rapid decomposition (hydrolysis) of the test substance upon contact with water, measurement of the adsorption behaviour of the test substance is technically not feasible. Using QSAR models the Koc values of the degradation products were predicted. All estimated logKoc values for the degradation products are below the treshold of 3, therefore, the test item and its degradation products are not considered to be adsorptive.The Koc of CAS 2855-13-1 (Koc = 211 L/kg) was regarded as worst case assumption and was, therefore, chosen as key value for chemical safety assessment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 211
Additional information
In accordance with Section 2 of Annex XI from the REACH Regulation (EC) No 1907/2006, “testing for specific endpoint may be omitted, if it is technically not possible to be conducted as a consequence of the properties of the substance”. Due to rapid decomposition (hydrolysis) of the test substance upon contact with water, measurement of the adsorption behaviour of the test substance is technically not possible (see section 5.1.2). To address this endpoint, a weight of evidence approach was applied taking into account the adsorption constants of the degradation products. No experimentally determined Koc values for the degradation products are available, thus, the Koc values were estimated with QSAR. The degradation product CAS 16184-79-5 (Aldehyde A) is readily biodegradable (see ECHA Disseminated dossier) is not considered to be critical. The other degradation product CAS 2855-13-2 (Isophorone diamine) is hydrolytically stable, but is not readily or inherently biodegradable (see ECHA Disseminated dossier). This degradation product is not considered as critical due to low logKow value of 0.99.
The degradation products of the substance are 2,2-dimethyl-3-oxopropyl acetate (CAS 16184 -79 -5) and 3-aminomethyl-3,5,5-trimethylcyclohexylamine (CAS 2855-13-2). The logKoc of the two degradation products were calculated using KOCWIN v2.00 via MCI and log Kow method as part of EPISuite v4.11 from US Environmental Protection Agency.
Using the MCI method the logKoc of the first degradation product, CAS 16184-79-5, was calculated to be 0.0321 and the Koc to be 1.077 L/kg at 25 °C. Using the logKow method the logKoc was calculated to be 1.3825 and the Koc to be 24.13 L/kg at 25 °C. Using the MCI method the logKoc of the secodn degradation product, CAS 2855-13-2, was calculated to be 2.3242 and the Koc to be 211 L/kg at 25 °C. Using the logKow method the logKoc was calculated to be 1.0933 and the Koc to be 12.4 L/kg at 25 °C.
Both substances are within the applicability domain the models. Thus, the estimations of the Koc are considered to be accurate. All estimated logKoc values for the degradation products are below the treshold of 3, therefore, the test item and its degradation products are not considered to be adsorptive. The Koc of CAS 2855-13-1 (Koc = 211 L/kg) was regarded as worst case assumption and was, therefore, chosen as key value for chemical safety assessment.
Assessment of estimation domain
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
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.