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EC number: 700-584-3 | CAS number: 1217271-02-7
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2015-04-13
- 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 May/July 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Estimates the water solubility of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES: CC(C)(CN1CCOCC1)C=O
- Key result
- Water solubility:
- 1 000 g/L
- Temp.:
- 25 °C
- Remarks on result:
- other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.
- Conclusions:
- Using WaterNTv1.01 the water solubility of the hydrolysis product of the SIKA Hardener MI was calculated to be 1000 g/L at 25 °C.
- Executive summary:
The water solubility of the hydrolysis product of Sika Hardener MI was calculated using WaterNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The water solubility was calculated to be 1000 g/L at 25 °C (EPI Suite, 2014).
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 described 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:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2015-04-10
- 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
- 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 May/July 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Estimates the water solubility of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES: CC(C)(CN1CCOCC1)/C=N/C3CC(C)(C)CC(C)(C/N=/C(C)(C)CN2CCOCC2)C3
- Key result
- Water solubility:
- 10.262 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.
- Conclusions:
- Using WaterNTv1.01 the water solubility of the test item was calculated to be 10.262 mg/L at 25 °C.
- Executive summary:
The water solubility of the hydrolysis product of Sika Hardener MI was calculated using WaterNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The water solubility was calculated to be 10.26 mg/L at 25 °C (EPI Suite, 2014).
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 described 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:
- water solubility
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)
Referenceopen allclose all
WATERNT Program (v1.01) Results:
===============================
Water Sol (v1.01 est): 1e+006 mg/L
SMILES : CC(C)(CN1CCOCC1)C=O
CHEM :
MOL FOR: C9 H17 N1 O2
MOL WT : 171.24
TYPE |
NUM |
WATER SOLUBILITY FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3[aliphatic carbon] |
-0.3213 |
-0.6425 |
Frag |
1 |
-CH2- [aliphatic carbon] |
-0.5370 |
-0.5370 |
Frag |
1 |
-O- [oxygen, aliphatic attach] |
1.2746 |
1.2746 |
Frag |
1 |
-N< [aliphatic attach] |
1.9643 |
1.9643 |
Frag |
1 |
-CHO[aldehyde, aliphatic attach] |
1.1063 |
1.1063 |
Frag |
1 |
-tert Carbon[3 or more carbon attach] |
-0.5774 |
-0.5774 |
Frag |
4 |
-CH2-[aliphatic carbon, cyclic] |
-0.3308 |
-1.3233 |
Const |
|
Equation Constant |
|
0.2492 |
NOTE |
|
Maximum Solubility (1,000,000 mg/L) Applied! |
|
|
Log Water Sol (moles/L) at 25 dec C |
= 0.7664 |
|||
Water Solubility (mg/L) at 25 dec C |
= 1e+006 |
WATERNT Program (v1.01) Results:
===============================
Water Sol (v1.01 est): 10.262 mg/L
SMILES : CC(C)(CN1CCOCC1)C=NC3CC(C)(C)CC(C)(CN=CC(C)(C)CN2CCOCC2)C3
CHEM :
MOL FOR: C28 H52 N4 O2
MOL WT : 476.75
TYPE |
NUM |
WATER SOLUBILITY FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
7 |
-CH3[aliphatic carbon] |
-0.3213 |
-2.2489 |
Frag |
3 |
-CH2- [aliphatic carbon] |
-0.5370 |
-1.6111 |
Frag |
3 |
-CH [aliphatic carbon] |
-0.5285 |
-1.5856 |
Frag |
2 |
-O- [oxygen, aliphatic attach] |
1.2746 |
2.5492 |
Frag |
2 |
-N< [aliphatic attach] |
1.9643 |
3.9286 |
Frag |
4 |
-tert Carbon[3 or more carbon attach] |
-0.5774 |
-2.3094 |
Frag |
11 |
-CH2-[aliphatic carbon, cyclic] |
-0.3308 |
-3.6392 |
Frag |
2 |
-N=C [aliphatic attach] |
0.0000 |
0.0000 |
Const |
|
Equation Constant |
|
0.2492 |
Log Water Sol (moles/L) at 25 dec C= - |
|
4.6671 |
||
Water Solubility (mg/L) at 25 dec C= |
|
10.262 |
Description of key information
Due to the immediate hydrolysis of Sika Hardener MI upon contact with water experimental determination of the water solubility was technically not feasible. Experimental determination of the water solubility according to test guideline A.6 of EC Regulation 440/2008 was replaced by a theory based evaluation. The water solubility was calculated to be 10.62 mg/L at 25 °C. Nevertheless, after fast hydrolysis both hydrolysis products show very high water solubility in the range of 492 – 1000 g/L. A value of 492 g/L was used for risk assessment.
Key value for chemical safety assessment
- Water solubility:
- 492 mg/L
- at the temperature of:
- 25 °C
Additional information
Hydrolysis
The substance consists of two imine groups which are known to be hydrolytically unstable. The substance will undergo hydrolysis forming the respective aldehyde and amine compounds (please refer to IUCLID section 5.1.2). The test item rapidly decomposes in contact with water under formation of the respective aldehyde 2,2-dimethyl-3-(morpholin-4-yl)propanal (Aldehyde M) and amine 3-aminomethyl-3,5,5-trimethylcyclohexylamine (Isophorondiamine; IPDA).
Waiver
In accordance with column 2 adaptation statement of Annex VII Regulation (EC) No 1907/2006 (REACH), the determination of the water solubility (as required in section 7.7 of Annex VII) the study does not need to be conducted as the substance decompose during the performance of the test. Thus the experimental determination was replaced by an appropriate calculation method.
QSAR estimation for the substance
The water solubility of the hydrolysis product of Sika Hardener MI was calculated using WaterNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The water solubility was calculated to be 10.26 mg/L at 25 °C (EPI Suite, 2014).
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 the study record.
Description of the prediction Model
The prediction model was described 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.
Supporting QSAR estimation for the Hydrolysis product 2,2-dimethyl-3-(morpholin-4-yl)propanal (Aldehyde M)
The water solubility of the hydrolysis product of Sika Hardener MI was calculated using WaterNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The water solubility was calculated to be 1000 g/L at 25 °C (EPI Suite, 2014).
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 the 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.
Supporting study for the Hydrolysis product 3-aminomethyl-3,5,5-trimethylcyclohexylamine (isophoron diamine; IPDA)
The water solubility of the hydrolysis product of SIKA Hardener MI 3-aminomethyl-3,5,5-trimethylcyclohexylamine was determined according to OECD Guideline 105 (1995) and EU test method A.6 (2008) with the flask method. No phase separation was observed neither in the preliminary test (1.02 g test item + 1.0 mL water) nor in the two replicates of the main test (5.0 g test item in 5.0 ml water each), even after 5 days of standing at room temperature. The concentration of the test item was determined to be 492 g/L. Therefore it was concluded that water solubility of the hydrolysis product is greater than 492 g/L.
Conclusion
Based on the results of the hydrolysis study it was concluded, that when getting into contact with water the substances undergoes fast hydrolysis. Thus an experimental determination of the water solubility of the test item is technically not possible. The water solubility of the substance was estimated to be 10.262 mg/L at 25 °C and the water solubility of the respective aldehyde was calculated to be 1000 g/L at 25 °C and the water solubility of the respective imine was determined to be greater than 492 g/L. Thus, it was concluded that when getting into contact with water the hydrolysis product of the test item remain in the aqueous phase. For chemical hazard and exposure assessment the lowest (worst case) water solubility of the hydrolysis products (492 g/L from IPDa) was used.
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.