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EC number: 614-657-1 | CAS number: 68609-08-5
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2016-01-21
- 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 limited documentation / justification
- Remarks:
- Scientifically accepted calculation method. For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on IR/CSA Chapter R.6
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Annex XI section 1.3
- Deviations:
- no
- Principles of method if other than guideline:
- Estimation of vapour pressure using the Antoine method of MPBPwin v1.43
- GLP compliance:
- no
- Specific details on test material used for the study:
- Smiles: NC4CC(C)(C)CC(C)(CNCC(O)COc1ccc(cc1)C(C)(C)c3ccc(OCC(O)CNCC2(C)CC(C)(C)CC(N)C2)cc3)C4
- Temp.:
- 25 °C
- Vapour pressure:
- 0.001 mm Hg
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.131 Pa
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Conclusions:
- The vapour pressure of the test item was estimated to be 0.131 Pa at 25 °C.
- Executive summary:
The vapour pressure was calculated using MBBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.131 Pa 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:
- vapour pressure
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
Referenceopen allclose all
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): 2.36 (user entered)
Boiling Point (deg C) : 248.70 (user entered)
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : 61.00 (user entered)
SMILES : NC4CC(C)(C)CC(C)(CNCC(O)COc1ccc(cc1)C(C)(C)c3ccc(OCC(O)CNCC2(C)CC(C)(C)CC(N)C2)cc3)C4
MOL FOR: C41 H68 N4 O4
MOL WT : 681.02
------------------------ SUMMARY MPBVP v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 248.70 deg C (user entered))
(Using MP: 61.00 deg C (user entered))
VP: 0.00104 mm Hg (Antoine Method)
: 0.139 Pa (Antoine Method)
VP: 0.000979 mm Hg (Modified Grain Method)
: 0.131 Pa (Modified Grain Method)
VP: 0.0221 mm Hg (Mackay Method)
: 2.94 Pa (Mackay Method)
Selected VP: 0.000979 mm Hg (Modified Grain Method)
: 0.131 Pa (Modified Grain Method)
Subcooled liquid VP: 0.00212 mm Hg (25 deg C, Mod-Grain method)
: 0.283 Pa (25 deg C, Mod-Grain method)
Description of key information
The vapour pressure of the test item was estimated to be 0.131 Pa at 25 °C.
Key value for chemical safety assessment
- Vapour pressure:
- 0.131 Pa
- at the temperature of:
- 25 °C
Additional information
This estimation replaces the OECD 104 vapour pressure study. The study on vapour pressure is technically not feasible, due to the melting of the test item during the test. No significant change in the mass was observed during the test, therefore, no vapour pressure for this test item can be determined. The experimental results were replaced with QSAR estimation.
The vapour pressure was calculated using MBBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.131 Pa 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.
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.
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