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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2022
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
EPI Suite v4.11

2. MODEL (incl. version number)
Model name: MPBPVPWIN
Model version: Version 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

Only constituents that are present at ≥2% w/w were considered in the fragment-based calculations.

N-methyl-N-tetradecylhexadecan-1-amine
Smiles: CCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC

N-hexadecyl-N-methylhexadecan-1-amine
Smiles: CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC

N-hexadecyl-N-methyloctadecan-1-amine
Smiles: CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC

N-methyldioctadecylamine
Smiles: CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC

Before calculations, weight percentages of constituents are converted to molar percentages using their respective molecular weight (MW).

IUPAC name CAS no. Smiles MW %w/w mole %
N-methyl-N-tetradecylhexadecan-1-amine 102091-39-4 CCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC 451.8 2.30% 2.6%
N-hexadecyl-N-methylhexadecan-1-amine 16724-61-1 CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC 479.9 12.90% 13.7%
N-hexadecyl-N-methyloctadecan-1-amine 102091-40-7 CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC 508 38.30% 38.4%
N-methyldioctadecylamine 4088-22-6 CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC 536 40.50% 38.4%
94.0% 93.1%

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure at 25 °C
- Unambiguous algorithm: see the method description attached
- Defined domain of applicability: see the method description attached
- Appropriate measures of goodness-of-fit and robustness and predictivity: see the method description attached
- Mechanistic interpretation: see the method description attached
The complete test sets of experimental data for vapor pressure can be downloaded via the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm

5. APPLICABILITY DOMAIN
- Model domain: currently there is no universally accepted definition of model domain, all fragments considered fall within the Molecular Weight range of the training set compounds. In general, the intended application domain for all models embedded in EPISuite is organic chemicals.
Training Set Molecular Weights:
Minimum MW: 16.04
Maximum MW: 943.17
Average MW: 194.22

- Mechanistic domain:
This program (MPBPWIN) estimates the boiling point (at 760 mm Hg), melting point and vapour pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. 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 (For more information see: Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7). MPBPWIN reports the VP estimate from all three methods. It then reports a "suggested" VP. For liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. The Mackay method is not used in the suggested VP because its application is currently limited to its derivation classes.

- Similarity with analogues in the training set:
Unknown

- Other considerations (as appropriate):
-

6. ADEQUACY OF THE RESULT
The calculated average value calculated from the main fragments of the substance is adequate as all fragments fall within the applicability domain of the model.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
see attached documentation
Type of method:
other: QSAR
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Executive summary:

No actual data are available for characterizing the vapour pressure of Amines, di-C16-18-alkylmethyl. Modelled data are therefore considered to assess this parameter. The result obtained indicates that Amines, di-C162-18-alkylmethyl has an estimated vapour pressure of 3.22E-08 Pa calculated from its major constituents.

Description of key information

No actual data are available for characterizing the vapour pressure of Amines, di-C16-18-alkylmethyl. Modelled data are therefore considered to assess this parameter. The result obtained indicates that Amines, di-C162-18-alkylmethyl has an estimated vapour pressure of 3.22E-08 Pa calculated from its major constituents.

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information