Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 226-024-3 | CAS number: 5223-06-3
- 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:
- other: scientifically accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software application
- Title:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; MPBPWIN™ Version 1.43
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 013
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- The computer program MPBPWIN (v1.43) by US-EPA is used for this estimation. It is based on the Antoine, Modified Grain and Mackay method. The Modified Grain method is preferentially adopted.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: QSAR calculation
Test material
- Reference substance name:
- 5-ethylpyridine-2-ethanol
- EC Number:
- 226-024-3
- EC Name:
- 5-ethylpyridine-2-ethanol
- Cas Number:
- 5223-06-3
- Molecular formula:
- C9H13NO
- IUPAC Name:
- 2-(5-ethylpyridin-2-yl)ethan-1-ol
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
- SMILES : n1c(CCO)ccc(CC)c1
Constituent 1
Results and discussion
Vapour pressureopen allclose all
- Temp.:
- 25 °C
- Vapour pressure:
- 0.066 Pa
- Remarks on result:
- other: Modified Grain Method (MPBPWIN v1.43) - most relevant
- Temp.:
- 25 °C
- Vapour pressure:
- 1.16 Pa
- Remarks on result:
- other: Mackay Method (MPBPWIN v1.43)
- Temp.:
- 25 °C
- Vapour pressure:
- 0.062 Pa
- Remarks on result:
- other: Antoine Method (MPBPWIN v1.43)
Any other information on results incl. tables
SMILES : n1c(CCO)ccc(CC)c1
CHEM : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
MOL FOR: C9 H13 N1 O1
MOL WT : 151.21
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 268.38 deg C (Adapted Stein and Brown Method)
Melting Point: 89.33 deg C (Adapted Joback Method)
Melting Point: 43.04 deg C (Gold and Ogle Method)
Mean Melt Pt : 66.19 deg C (Joback; Gold,Ogle Methods)
Selected MP: 58.47 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 268.38 deg C (estimated))
(Using MP: 58.47 deg C (estimated))
VP: 0.000468 mm Hg (Antoine Method): 0.0624 Pa (Antoine Method)
VP: 0.000491 mm Hg (Modified Grain Method): 0.0655 Pa (Modified Grain Method)
VP: 0.0087 mm Hg (Mackay Method): 1.16 Pa (Mackay Method)
Selected VP: 0.000491 mm Hg (Modified Grain Method): 0.0655 Pa (Modified Grain Method)
Subcooled liquid VP: 0.001 mm Hg (25 deg C, Mod-Grain method): 0.134 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 3 | -CH2- | 24.22 | 72.66
Group | 3 | CH (aromatic) | 28.53 | 85.59
Group | 2 | -C (aromatic) | 30.76 | 61.52
Group | 1 | -OH (primary) | 88.46 | 88.46
Group | 1 | N (aromatic) | 39.88 | 39.88
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 568.27
RESULT- corr | BOILING POINT in deg Kelvin | 541.54
| BOILING POINT in deg C | 268.38
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 3 | -CH2- | 11.27 | 33.81
Group | 3 | CH (aromatic) | 8.13 | 24.39
Group | 2 | -C (aromatic) | 37.02 | 74.04
Group | 1 | -OH (primary) | 44.45 | 44.45
Group | 1 | N (aromatic) | 68.40 | 68.40
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 362.49
| MELTING POINT in deg C | 89.33
-------------------------------------------------------
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the vapour pressure using the US-EPA software MPBPWIN v1.43.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The vapour pressure of the substance 5-ethylpyridine-2-ethanol was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). The program calculates the vapour pressure according to three different methods: Antoine, Modified Grain and Mackay. The Modified Grain method is preferentially adopted and therefore the most important one [Lyman, W.J., 1985. In: Environmental Exposure From Chemicals. Volume I., Neely, W.B. and Blau, G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2].
A boiling point of 268.38 °C and an ambient temperature of 25 °C is assumed. The Antoine Method gives a result of 0.0624 Pa, the Mackay Method results in a value of 1.16 Pa and according to the Modified Grain Method the substance has a vapour pressure of 0.0655 Pa .
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.