Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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: 813-152-5 | CAS number: 152261-44-4
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- 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 limited documentation / justification
- Justification for type of information:
- SOFTWARE
ACD/Percepta
2. MODEL (incl. version number)
ACD/Labs Release 2016.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : N(CCN(C1)CCCN)(C1)CCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Calculation of Vapor Pressure
The following equations are used to calculate vapor pressure at different temperatures:
log(VP) = 2.808 – φ·(BP760 – t) / (273.1 + t – 0.15·(BP760 – t))
where
## t – temperature (in °C)
## BP760 – boiling point at 760 mm Hg (normal boiling point)
## φ – the result of the calculation below:
φ = 4.19 + (n – 1)·0.2343 + 0.0021576·(BP760 [in °C] + 60)
where:
## n – the pre-assigned number related to the class of compound, which can be estimated according to the dependence of functional groups present in the compound. For example, for ethanol and amyl alcohol (non-aromatic OH–containing) n = 7, for acetic acid n = 4, for different amines n = 3, etc.
## BP760 – the boiling point at 760 mm Hg (normal boiling point).
The term φ together with the boiling point BP is also related to the enthalpy of vaporization:
ΔHVap = 2.303·R·BP·φ
where R is the molar gas constant.
Finally:
VP = 10log(VP)
Data source
Reference
- Title:
- ACD/Labs Release 2017.2
- Year:
- 2 018
- Bibliographic source:
- ACD/Percepta Boiling Point/Vapor Pressure Module Report
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, reaction products with 3-(triethoxysilyl)-1-propanamine
- EC Number:
- 813-152-5
- Cas Number:
- 152261-44-4
- Molecular formula:
- Unspecified
- IUPAC Name:
- Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, reaction products with 3-(triethoxysilyl)-1-propanamine
Constituent 1
- Specific details on test material used for the study:
- Smiles: NCCC[Si](OCC)(OCC)OCCOCCOCCO[Si](CCCN)(OCC)OCC
Results and discussion
Vapour pressure
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- < 0.133 Pa
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Any other information on results incl. tables
ACD/Percepta predicted that the test item has a vapour pressure <0.133 Pa at 20°C.
Applicant's summary and conclusion
- Conclusions:
- ACD/Percepta predicted that the test item has a vapour pressure <0.133 Pa at 20°C.
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.
