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Diss Factsheets
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EC number: 257-440-3 | CAS number: 51812-80-7
- 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
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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: EPIWIN in QSAR Toolbox
2. MODEL (incl. version number); KOWWIN Program (v1.68)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: HN(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(Cl)(C)(C)CCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapor pressure
- Calculation based on 6 different fragments
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
- Principles of method if other than guideline:
- MPBPWIN (v1.43)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation
Test material
- Reference substance name:
- 3-(D-gluconoylamino)propyl(2-hydroxyethyl)dimethylammonium chloride
- EC Number:
- 257-440-3
- EC Name:
- 3-(D-gluconoylamino)propyl(2-hydroxyethyl)dimethylammonium chloride
- Cas Number:
- 51812-80-7
- Molecular formula:
- C13H29N2O7.Cl
- IUPAC Name:
- 1-Propanaminium, 3-(D-gluconoylamino)-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride
- Details on test material:
- Smiles: HN(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(Cl)(C)(C)CCO
Constituent 1
- Specific details on test material used for the study:
- Smiles: N(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(CL)(C)(C)CCO
Results and discussion
Vapour pressureopen allclose all
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- not determinable
- Remarks:
- Based on a theoretical boiling point of 744.24 °C.
- Test no.:
- #2
- Temp.:
- 25 °C
- Vapour pressure:
- 484 Pa
- Remarks on result:
- other:
- Remarks:
- Based on temperature at which decomposition is thought to start
Any other information on results incl. tables
Vapor Pressure Estimations (25 deg C):
(Using BP: 744.24 deg C (estimated))
(Using MP: 326.69 deg C (estimated))
VP: 4.76E-033 Pa (Antoine Method)
VP: 4.57E-021 Pa (Modified Grain Method)
VP: 2.97E-015 Pa (Mackay Method)
Selected VP: 4.57E-021 Pa (Modified Grain Method)
Subcooled liquid VP: 1.17E-017 Pa (25 deg C, Mod-Grain method)
Vapor Pressure Estimations (25 deg C):
(Using BP: 125.00 deg C (user entered))
(MP not used for liquids)
VP: 528 Pa (Antoine Method)
VP: 440 Pa (Modified Grain Method)
VP: 2120 Pa (Mackay Method)
Selected VP: 484 Pa (Mean of Antoine & Grain methods)
Applicant's summary and conclusion
- Conclusions:
- Experimental determination of vapour pressure at 25°C is impossible due to decomposition of the substance before boiling point has been reached. Comparing calculated vapor pressures based on theoretical boiling point (744°C) or limit temperature before decomposition (125°C) results in a vlaue between 4.57E-21 Pa and 484 Pa.
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