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EC number: 929-442-0 | CAS number: 1040871-35-9
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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:
- 1. SOFTWARE
EpiSuite v4.11, US EPA, 2012
2. MODEL (incl. version number)
MPBPWIN v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CCS)OCCCCCCCCCCC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm:
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. Equations can be found in the attached material.
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points ... For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
r2 = 0.949
std deviation = 0.59
avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data.
5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment. - Principles of method if other than guideline:
- Estimation of the vapour pressure by QSAR (EpiSuite v4.11, US EPA, 2012; MPBPWIN v1.43)
- GLP compliance:
- no
- Remarks:
- not applicable for in silico study
- Specific details on test material used for the study:
- C(=O)(CCS)OCCCCCCCCCCC(C)C
- Temp.:
- 20 °C
- Vapour pressure:
- 0.003 Pa
- Temp.:
- 25 °C
- Vapour pressure:
- 0.013 Pa
- Temp.:
- 50 °C
- Vapour pressure:
- 0.15 Pa
Reference
20°C: Experimental Database Structure Match: no data
SMILES : O=C(CCS)OCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C16 H32 O2 S1
MOL WT : 288.49
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 347.40 deg C (Adapted Stein and Brown Method)
Melting Point: 60.71 deg C (Adapted Joback Method)
Melting Point: 89.19 deg C (Gold and Ogle Method)
Mean Melt Pt : 74.95 deg C (Joback; Gold,Ogle Methods)
Selected MP: 74.95 deg C (Mean Value)
Vapor Pressure Estimations (20 deg C):
(Using BP: 347.40 deg C (estimated))
(Using MP: 74.95 deg C (estimated))
VP: 1.1E-005 mm Hg (Antoine Method)
: 0.00146 Pa (Antoine Method)
VP: 2.57E-005 mm Hg (Modified Grain Method)
: 0.00342 Pa (Modified Grain Method)
VP: 4.88E-005 mm Hg (Mackay Method)
: 0.00651 Pa (Mackay Method)
Selected VP: 2.57E-005 mm Hg (Modified Grain Method)
: 0.00342 Pa (Modified Grain Method)
Subcooled liquid VP: 8.74E-005 mm Hg (20 deg C, Mod-Grain method)
: 0.0117 Pa (20 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 12 | -CH2- | 24.22 | 290.64
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -COO- (ester) | 78.85 | 78.85
Group | 1 | -SH | 81.71 | 81.71
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 705.20
RESULT- corr | BOILING POINT in deg Kelvin | 620.56
| BOILING POINT in deg C | 347.40
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 12 | -CH2- | 11.27 | 135.24
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -COO- (ester) | 53.60 | 53.60
Group | 1 | -SH | 20.09 | 20.09
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 333.87
| MELTING POINT in deg C | 60.71
-------------------------------------------------------
25°C:
Experimental Database Structure Match: no data
SMILES : O=C(CCS)OCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C16 H32 O2 S1
MOL WT : 288.49
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 347.40 deg C (Adapted Stein and Brown Method)
Melting Point: 60.71 deg C (Adapted Joback Method)
Melting Point: 89.19 deg C (Gold and Ogle Method)
Mean Melt Pt : 74.95 deg C (Joback; Gold,Ogle Methods)
Selected MP: 74.95 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 347.40 deg C (estimated))
(Using MP: 74.95 deg C (estimated))
VP: 2.47E-005 mm Hg (Antoine Method)
: 0.00329 Pa (Antoine Method)
VP: 5.12E-005 mm Hg (Modified Grain Method)
: 0.00682 Pa (Modified Grain Method)
VP: 9.65E-005 mm Hg (Mackay Method)
: 0.0129 Pa (Mackay Method)
Selected VP: 5.12E-005 mm Hg (Modified Grain Method)
: 0.00682 Pa (Modified Grain Method)
Subcooled liquid VP: 0.000152 mm Hg (25 deg C, Mod-Grain method)
: 0.0203 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 12 | -CH2- | 24.22 | 290.64
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -COO- (ester) | 78.85 | 78.85
Group | 1 | -SH | 81.71 | 81.71
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 705.20
RESULT- corr | BOILING POINT in deg Kelvin | 620.56
| BOILING POINT in deg C | 347.40
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 12 | -CH2- | 11.27 | 135.24
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -COO- (ester) | 53.60 | 53.60
Group | 1 | -SH | 20.09 | 20.09
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 333.87
| MELTING POINT in deg C | 60.71
-------------------------------------------------------
50°C
Experimental Database Structure Match: no data
SMILES : O=C(CCS)OCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C16 H32 O2 S1
MOL WT : 288.49
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 347.40 deg C (Adapted Stein and Brown Method)
Melting Point: 60.71 deg C (Adapted Joback Method)
Melting Point: 89.19 deg C (Gold and Ogle Method)
Mean Melt Pt : 74.95 deg C (Joback; Gold,Ogle Methods)
Selected MP: 74.95 deg C (Mean Value)
Vapor Pressure Estimations (50 deg C):
(Using BP: 347.40 deg C (estimated))
(Using MP: 74.95 deg C (estimated))
VP: 0.000835 mm Hg (Antoine Method)
: 0.111 Pa (Antoine Method)
VP: 0.00112 mm Hg (Modified Grain Method)
: 0.15 Pa (Modified Grain Method)
VP: 0.00205 mm Hg (Mackay Method)
: 0.274 Pa (Mackay Method)
Selected VP: 0.00112 mm Hg (Modified Grain Method)
: 0.15 Pa (Modified Grain Method)
Subcooled liquid VP: 0.00183 mm Hg (50 deg C, Mod-Grain method)
: 0.244 Pa (50 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 12 | -CH2- | 24.22 | 290.64
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -COO- (ester) | 78.85 | 78.85
Group | 1 | -SH | 81.71 | 81.71
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 705.20
RESULT- corr | BOILING POINT in deg Kelvin | 620.56
| BOILING POINT in deg C | 347.40
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 12 | -CH2- | 11.27 | 135.24
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -COO- (ester) | 53.60 | 53.60
Group | 1 | -SH | 20.09 | 20.09
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 333.87
| MELTING POINT in deg C | 60.71
-------------------------------------------------------
Description of key information
Key value for chemical safety assessment
- Vapour pressure:
- 0.003 Pa
- at the temperature of:
- 20 °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.
