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Diss Factsheets
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EC number: 479-930-8 | CAS number: 613222-52-9
- 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
- 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
- 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 estimated or experimentally derived log Kow
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 14.22 (estimated by KOCWIN)
- Key result
- Type:
- Koc
- Value:
- 456 500 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is not within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 8.659 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is not within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 8.6594 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 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 8.6594 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 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
- 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: Calculation
- Specific details on test material used for the study:
- SMILES: CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 3 428 000 000 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:
- 9.535 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 9.5350 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 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 9.5350 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 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 : CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C40 H76 N2 O4
MOL WT : 649.06
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
Log Kow (Kowwin estimate) ......................... : 14.22
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 8.7906
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 8.6594
Estimated Koc: 4.565e+008 L/kg
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C40 H76 N2 O4
MOL WT : 649.06
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
First Order Molecular Connectivity Index ........... : 22.116
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.1289
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 9.5350
Estimated Koc: 3.428e+009 L/kg
Description of key information
Due to the immediate hydrolysis of the test item upon contact with water, experimental determination of the adsorption coefficient was technically not feasible. Instead, experimental determination of the adsorption coefficient was replaced by a theoretical based evaluation. The log Koc value of the test item was calculated to be = 9.535 using the MCI method (KOCWIN v2.00).
Key value for chemical safety assessment
- Koc at 20 °C:
- 3 428 000 000
Additional information
Due to the immediate hydrolysis of the test item upon contact with water, experimental determination of the adsorption coefficient was technically not feasible. Instead, experimental determination of the adsorption coefficient was replaced by a theoretical based evaluation.
For completeness, Koc QSAR data have been derived from EPI Suite: First Order Molecular Connectivity Index log Koc was calculated to be 9.535 and Koc to be 3.428E+9 L/kg, respectively. Using the Kow method the log Koc was calculated to be 8.6594 and the KOC to be 4.565E8 L/kg, respectively.
The calculated log Koc using the MCI method was regarded as more reliable because the substance was within the applicability domain. Additionally, the predicted log Koc value using the Kow method based on an estimated log Kow of the test substance and the substance was not within the applicability domain. Thus, the estimation based on the log Kow method may be less accurate.
Based on the log Koc value of 9.535, adsorption of the test item to solid soil phase is expected.
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.