Registration Dossier
Registration Dossier
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EC number: 242-149-6 | CAS number: 18268-70-7
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- November 11, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Calaculated value from an acceptable method.
- Principles of method if other than guideline:
- Value calculated by an acceptable method.
- GLP compliance:
- no
- Type of method:
- other: Calculated value
- Temp.:
- 25 °C
- Vapour pressure:
- 0.072 Pa
- Remarks on result:
- other: Calculated value
- Remarks:
- Modified Grain Method
Reference
Experimental Database Structure Match: no data
SMILES : O=C(OCCOCCOCCOCCOC(=O)C(CCCC)CC)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) est
er
MOL FOR: C24 H46 O7
MOL WT : 446.63
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 438.58 deg C (Adapted Stein and Brown Method)
Melting Point: 78.43 deg C (Adapted Joback Method)
Melting Point: 142.43 deg C (Gold and Ogle Method)
Mean Melt Pt : 110.43 deg C (Joback; Gold,Ogle Methods)
Selected MP: 89.10 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 324.00 deg C (user entered))
(MP not used for liquids)
VP: 0.00034 mm Hg (Antoine Method)
: 0.0453 Pa (Antoine Method)
VP: 0.000541 mm Hg (Modified Grain Method)
: 0.0721 Pa (Modified Grain Method)
VP: 0.00105 mm Hg (Mackay Method)
: 0.14 Pa (Mackay Method)
Selected VP: 0.000541 mm Hg (Modified Grain Method)
: 0.0721 Pa (Modified Grain Method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 4 | -CH3 | 21.98 | 87.92
Group | 16 | -CH2- | 24.22 | 387.52
Group | 2 | >CH- | 11.86 | 23.72
Group | 3 | -O- (nonring) | 25.16 | 75.48
Group | 2 | -COO- (ester) | 78.85 | 157.70
Corr | 1 | Diester-type | -35.00 | -35.00
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 895.52
RESULT- corr | BOILING POINT in deg Kelvin | 711.74
| BOILING POINT in deg C | 438.58
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 4 | -CH3 | -5.10 | -20.40
Group | 16 | -CH2- | 11.27 | 180.32
Group | 2 | >CH- | 12.64 | 25.28
Group | 3 | -O- (nonring) | 22.23 | 66.69
Group | 2 | -COO- (ester) | 53.60 | 107.20
Corr | 1 | Diester-type | -130.00 | -130.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 351.59
| MELTING POINT in deg C | 78.43
-------------------------------------------------------
Description of key information
Vapor pressure data are available for two read-across chemicals. These chemicals are included in the Glycol Esters Category submitted by the American Chemistry Council for the U.S. Environmental Protection Agency as a contribution to the U.S. EPA High Production Volume Chemical Program. All members of this category have similar molecular structure and functional groups. The functional groups in common are aliphatic ester groups and glycol ether groups. The glycol ether groups, joined together in one to four units, are end-capped with aliphatic acids via ester groups. The selected read-across chemicals most closely matches in structure the subject registration substance..
The MPBPWIN module (v1.43) of the U.S. EPA EpiSuite program (Copyright 2000 -2012) was used to calculate a vapor pressure for the subject chemical. The value obtained bu this method was 0.0721 Pa (Modified Grain Method) and is consistent with the values for the other similar read-across chemical.
Key value for chemical safety assessment
- Vapour pressure:
- 0.072 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.
