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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 234-398-4 | CAS number: 11140-04-8
- 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:
- weight of evidence
- Study period:
- April 2017
- 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
EPISuite (v4.11)
2. MODEL (incl. version number)
MPBPWIN v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS-no.
4. Background of the (Q)SAR Model
This program (MPBPWIN) estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. A discussion of the encoding rules for SMILES notation can be found in the document "A Brief Description of SMILES Notation"; an on-line version of this document is available from the MPBPWIN Help menu. The estimation methodologies used by MPBPWIN are outlined in the methodology sections for Boiling Point, Melting Point and Vapor Pressure.
MPBPWIN can estimate vapor pressure at different temperatures (see VP Temperature Considerations section).
MPBPWIN can import and use MDL MOL files. It does this by converting the MOL file format to SMILES notations and then using the converted SMILES (see section 5.4).
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994). Melting Point is estimated by two different methods; the first is the Joback Group Contribution Method, and the second is a Gold and Ogle method which simply uses the following formula: Tm = 0.5839 Tb where Tm is the melting point in Kelvin and Tb is the boiling point in Kelvin. Although Melting Point estimation can be inaccurate, we have found that averaging the results of these two methods can yield reasonable estimates for many structures.
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values. The preferred VP method for solids is the Modified Grain method, although the Antoine method in this program is nearly as good because it uses the exact same methodology to convert super-cooled VP to solid VP. For liquids, the mean of the Grain and Antoine methods is preferred. The Mackay method is not as applicable to as many chemical classes as the other methods, so it is generally not preferred.
The current version of MPBPWIN calculates and reports the subcooled liquid vapor pressure for solid compounds. Under the EPI Suite, subcooled vapor pressure values are passed to the AEROWIN Program to estimate atmospheric particulate sorption.
Descriptions of the MPBPWIN Data Entry Fields:
SMILES Notation: this is the structure of the chemical.
Chemical Name: the name, description, and/or identification of the compound. It is for identification purposes only and is not required.
Measured Boiling Pt (deg C): this field is optional and is not required. If a measured boiling point is available, it should be entered here. It is used in estimating Vapor Pressure; if this field is blank, the estimated BP will be used instead. To blank this field, use the Del or Back Space keys to erase all characters, or simply add a space at the first position and hit the Tab key.
Measured Melting Pt (deg C): this field is optional and is not required. If a measured melting point is available, it should be entered here. It is used in estimating the Vapor Pressure of solids; if this field is blank, the estimated MP will be used instead. Melting point is not used in estimating Vapor Pressure of liquids. To blank this field, use the Del or Back Space keys to erase all characters, or simply add a space at the first position and hit the Tab key.
Temperature for Vapor Pressure (deg C): this is the temperature at which the vapor pressure will be estimated. The default is 25 deg C. - Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.11
- Model(s) used: MPBPWIN v1.68
- Method description: MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method as described in the Boiling Point section of this help file.
- Justification of QSAR prediction: see field 'Justification for type of information' - Type of method:
- other: Calculation
- Specific details on test material used for the study:
- Octanoic acid, ester with 1,2,3-propanetriol contains 50% octanoic acid, monoester with glycerol (26402-26-6), 40% dioctanoic acid, diester with glycerol (36534-80-0), 10% glycerol trioctanoate (538-23-8).
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- >= 0 Pa
- Key result
- Remarks on result:
- not measured/tested
- Conclusions:
- The estimated VP was >= 0.000311 Pa. The MPBPWIN calculate vapour pressure value is considered valid and fit for purpose.
- Executive summary:
Vapour pressure for Octanoic acid, ester with 1,2,3-propanetriol was calculated by Modified Grain method.
With the program MPBPWIN v1.43 (part of US EPA EPI Suite v4.11), a Vapour pressure of >= 0.000311 Pa was determined.
Reference
Calculation from the main components.
CAS Number: 26402-26-6
SMILES : O=C(OCC(O)CO)CCCCCCC
CHEM : Octanoic acid, monoester with 1,2,3-propanetriol
MOL FOR: C11 H22 O4
MOL WT : 218.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.33E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000311 (Modified Grain method)
Subcooled liquid VP: 8.71E-006 mm Hg (25 deg C, Mod-Grain method); 0.00116 Pa (25 deg C, Mod-Grain method)
CAS Number: 36354-80-0
SMILES : CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC
CHEM :
MOL FOR: C19 H36 O5
MOL WT : 344.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.95E-005 (Modified Grain method)
Subcooled liquid VP: 3.37E-007 mm Hg (25 deg C, Mod-Grain method); 4.5E-005 Pa (25 deg C, Mod-Grain method)
VP (Pa, 25 deg C): >= 0.000311
Description of key information
Calculated by the main constituents.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
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.