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EC number: 931-596-9 | CAS number: 1335203-30-9
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- effusion method: by loss of weight or by trapping vaporisate
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 0 Pa
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Conclusions:
- Under the study conditions, vapour pressure of the test substance was determined to be 4.16E-5 Pa at 20°C and 9.52E-5 Pa at 25°C.
- Executive summary:
A study was conducted to determine the vapour pressure of the test substance, C8-18 and C18-unsatd. MIPA (98.38% active), according to OECD Guideline 104 and EU Method A.4. The method is based on the determination of the mass of test substance flowing out per unit of time of a Knudsen cell in the form of vapour, through a micro-orifice under ultra-vacuum conditions. The mass of effused vapour can be obtained by determining the loss of mass. Under the study conditions, vapour pressure of the test substance was determined to be 4.16E-5 Pa at 20°C and 9.52E-5 Pa at 25°C (Petryka, 2010).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.44 program in EPI SuiteTM v4.11. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter.
- Type of method:
- other: Modified Grain method (using the MPBPWIN v1.44 program in EPI SuiteTM v4.11)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 0 - ca. 0.002 Pa
- Remarks on result:
- other: predicted for the main constituents (indicating low vapour pressure or volatility)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: weighted average vapour pressure (indicating low vapour pressure or volatility)
- Conclusions:
- Using the Modified Grain method, of MPBPWIN v1.44 program of EPI SuiteTM, the weighted average VP value for test substance was predicted to be <1.34E-4 Pa at 25°C.
- Executive summary:
The vapour pressure (VP) value for the test substance, C8-18 and C18-unsatd. MIPA was predicted using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTM v4.11). Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter. Using the Modified Grain method, the VP values for the individual constituents of the test substance ranged from 8.72E-08 to 1.82E-03 Pa at 25°C (original estimates) (US EPA, 2019). Since not all constituents meet the boiling point (BP) and VP molecular descriptor domain criteria as defined in the MPBPVP user guide of EPI Suite TM, the VP predictions were considered to be less accurate. As the test substance is a UVCB, individual experimental BP values are not available to be used in order to reduce the uncertainty. However, for the VP parameter the chances of introducing errors when the predicted VP values were below the cut-off set by the tool, was reduced by substituting the individual VP values as less than the cut-off value (i.e., <1.34E-4 Pa). Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average VP value was calculated as <1.34E-4 Pa, indicating the test substance to have a low volatility potential (ECHA, 2017) and low fugacity (ECHA, 2009), leading to low inhalation exposure to users and environmental exposure through air or via volatilization from water. Overall, the VP predictions for the test substance using MPBPVP model of EPI Suite TM can be considered to be reliable with low to moderate confidence.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The vapour pressure (VP) value for the test substance were estimated using the Consensus method of the US EPA T.E.S.T v.4.2.1. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 0 - ca. 0.027 Pa
- Remarks on result:
- other: predicted for the main constituents (indicating low vapour pressure or volatility)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.002 Pa
- Remarks on result:
- other: weighted average vapour pressure (indicating low vapour pressure or volatility)
- Conclusions:
- Using the Consensus method, of T.E.S.T. v4.2.1 program, the weighted average VP value for test substance was predicted to be 1.61E-03 Pa at 25°C.
- Executive summary:
The vapour pressure of the test substance C8-18 and C18-unsatd. MIPA was calculated using the Consensus method of T.E.S.T. v4.2.1 program. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter. Using the Consensus method, the predicted VP values of the constituents ranged from 5.45E-07 to 2.73E-02 Pa at 25 °C, indicating a low vapour pressure (US EPA, 2019). As not all constituents were within the MW or the structural fragment domain criteria as defined in the T.E.S.T. user guide of EPA, the VP predictions were considered to be less accurate. Given that the constituents are structurally very similar and vary only in the carbon chain number, a weighted average value, which takes into account the percentage of the constituent in the substance, was calculated to dampen the errors in predictions. The weighted average VP value was calculated as 1.61E-03 Pa at 25 °C. Therefore, considering either the individual VP predictions for the constituents or the weighted average values, the overall test substance is expected to have a low volatility potential (ECHA, 2017) and low fugacity (ECHA, 2009), leading to low inhalation exposure to users and environmental exposure through air or via volatilization from water. Further, based on the mean absolute error (MAE) criteria, the prediction accuracy was considered to be moderate. Therefore, the VP predictions for the test substance using T.E.S.T. model overall can be considered to be of reliable with low to moderate confidence.
Referenceopen allclose all
The vapour pressure was calculated initially for three measurement points as below:
No. |
Temperature [°C] |
Vapour pressure [Pa] |
1 |
90.1 |
0.56 |
2 |
107.2 |
3.51 |
3 |
125.2 |
18.6 |
The log(p) = a.1/T+b graph is shown in the attached background material section.
Predicted value:
The estimated VP values for the remaining constituents using the modified grain method were as follows:
Table 1: Vapour pressure predictions: Modified Grain Method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP |
VP * xi |
Domain evaluation |
C6 |
3.75 |
0.050896 |
1.82E-03 |
9.26E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C8 |
3.75 |
0.043804287 |
3.86E-04 |
1.69E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C10 |
5.5 |
0.056386712 |
8.21E-05 |
4.63E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C12 |
50 |
0.456749849 |
1.72E-05 |
7.86E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C14 |
17.5 |
0.144154521 |
3.54E-06 |
5.10E-07 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C16 |
10 |
0.075001784 |
7.19E-07 |
5.39E-08 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18 |
8 |
0.055074206 |
1.44E-07 |
7.93E-09 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18' |
12 |
0.083100306 |
1.12E-07 |
9.31E-09 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18'' |
5 |
0.034832335 |
8.72E-08 |
3.04E-09 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
|
|
|
VP= |
1.23E-04 |
|
*Glycerol or DGA residues have not been considered for QSAR predictions
Table 2: Modified vapour pressure predictions: Modified Grain Method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP |
VP * xi |
Domain evaluation |
C6 |
3.75 |
0.050896 |
<1.34E-4** |
6.82E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C8 |
3.75 |
0.043804287 |
<1.34E-4** |
5.87E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C10 |
5.5 |
0.056386712 |
<1.34E-4** |
7.56E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C12 |
50 |
0.456749849 |
<1.34E-4** |
6.12E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C14 |
17.5 |
0.144154521 |
<1.34E-4** |
1.93E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C16 |
10 |
0.075001784 |
<1.34E-4** |
1.01E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18 |
8 |
0.055074206 |
<1.34E-4** |
7.38E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18' |
12 |
0.083100306 |
<1.34E-4** |
1.11E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18'' |
5 |
0.034832335 |
<1.34E-4** |
4.67E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
|
|
|
VP= |
1.34E-4 Pa |
|
*Glycerol or DGA residues have not been considered for QSAR predictions
** Since the predicted VP values are lower than the cut-off VP value, below which the chances of introduction of error increases, the VP values are simplified and presented as less than the cut-off, instead of the individual predictions.
Vapour pressure prediction results
Experimental Database Structure Match: no data
SMILES : O=C(NCC(O)C)CCCCC
CHEM : C6
MOL FOR: C9 H19 N1 O2
MOL WT : 173.26
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 335.37 deg C (Adapted Stein and Brown Method)
Melting Point: 177.58 deg C (Adapted Joback Method)
Melting Point: 82.16 deg C (Gold and Ogle Method)
Mean Melt Pt : 129.87 deg C (Joback; Gold,Ogle Methods)
Selected MP: 106.02 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 335.37 deg C (estimated))
(Using MP: 106.02 deg C (estimated))
VP: 1.08E-006 mm Hg (Antoine Method)
: 0.000144 Pa (Antoine Method)
VP: 2.2E-006 mm Hg (Modified Grain Method)
: 0.000293 Pa (Modified Grain Method)
VP: 9.03E-005 mm Hg (Mackay Method)
: 0.012 Pa (Mackay Method)
Selected VP: 2.2E-006 mm Hg (Modified Grain Method)
: 0.000293 Pa (Modified Grain Method)
Subcooled liquid VP: 1.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00182 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 5 | -CH2- | 24.22 | 121.10
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 680.82
RESULT- corr | BOILING POINT in deg Kelvin | 608.53
| BOILING POINT in deg C | 335.37
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 5 | -CH2- | 11.27 | 56.35
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 450.74
| MELTING POINT in deg C | 177.58
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : O=C(NCC(O)C)CCCCCCC
CHEM : C8
MOL FOR: C11 H23 N1 O2
MOL WT : 201.31
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 358.93 deg C (Adapted Stein and Brown Method)
Melting Point: 200.12 deg C (Adapted Joback Method)
Melting Point: 95.92 deg C (Gold and Ogle Method)
Mean Melt Pt : 148.02 deg C (Joback; Gold,Ogle Methods)
Selected MP: 121.97 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 358.93 deg C (estimated))
(Using MP: 121.97 deg C (estimated))
VP: 1.08E-007 mm Hg (Antoine Method)
: 1.45E-005 Pa (Antoine Method)
VP: 3.14E-007 mm Hg (Modified Grain Method)
: 4.19E-005 Pa (Modified Grain Method)
VP: 1.77E-005 mm Hg (Mackay Method)
: 0.00237 Pa (Mackay Method)
Selected VP: 3.14E-007 mm Hg (Modified Grain Method)
: 4.19E-005 Pa (Modified Grain Method)
Subcooled liquid VP: 2.89E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000386 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 7 | -CH2- | 24.22 | 169.54
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 729.26
RESULT- corr | BOILING POINT in deg Kelvin | 632.09
| BOILING POINT in deg C | 358.93
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 7 | -CH2- | 11.27 | 78.89
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 473.28
| MELTING POINT in deg C | 200.12
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : O=C(NCC(O)C)CCCCCCCCC
CHEM : C10
MOL FOR: C13 H27 N1 O2
MOL WT : 229.37
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 382.14 deg C (Adapted Stein and Brown Method)
Melting Point: 222.66 deg C (Adapted Joback Method)
Melting Point: 109.47 deg C (Gold and Ogle Method)
Mean Melt Pt : 166.06 deg C (Joback; Gold,Ogle Methods)
Selected MP: 137.77 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 382.14 deg C (estimated))
(Using MP: 137.77 deg C (estimated))
VP: 1.01E-008 mm Hg (Antoine Method)
: 1.35E-006 Pa (Antoine Method)
VP: 4.5E-008 mm Hg (Modified Grain Method)
: 6E-006 Pa (Modified Grain Method)
VP: 3.5E-006 mm Hg (Mackay Method)
: 0.000466 Pa (Mackay Method)
Selected VP: 4.5E-008 mm Hg (Modified Grain Method)
: 6E-006 Pa (Modified Grain Method)
Subcooled liquid VP: 6.16E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.21E-005 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 9 | -CH2- | 24.22 | 217.98
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 777.70
RESULT- corr | BOILING POINT in deg Kelvin | 655.30
| BOILING POINT in deg C | 382.14
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 9 | -CH2- | 11.27 | 101.43
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 495.82
| MELTING POINT in deg C | 222.66
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : O=C(NCC(O)C)CCCCCCCCCCC
CHEM : C12
MOL FOR: C15 H31 N1 O2
MOL WT : 257.42
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 405.34 deg C (Adapted Stein and Brown Method)
Melting Point: 245.20 deg C (Adapted Joback Method)
Melting Point: 123.02 deg C (Gold and Ogle Method)
Mean Melt Pt : 184.11 deg C (Joback; Gold,Ogle Methods)
Selected MP: 153.56 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 405.34 deg C (estimated))
(Using MP: 153.56 deg C (estimated))
VP: 8.54E-010 mm Hg (Antoine Method)
: 1.14E-007 Pa (Antoine Method)
VP: 6.29E-009 mm Hg (Modified Grain Method)
: 8.39E-007 Pa (Modified Grain Method)
VP: 6.78E-007 mm Hg (Mackay Method)
: 9.04E-005 Pa (Mackay Method)
Selected VP: 6.29E-009 mm Hg (Modified Grain Method)
: 8.39E-007 Pa (Modified Grain Method)
Subcooled liquid VP: 1.29E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.72E-005 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 11 | -CH2- | 24.22 | 266.42
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 826.14
RESULT- corr | BOILING POINT in deg Kelvin | 678.50
| BOILING POINT in deg C | 405.34
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 11 | -CH2- | 11.27 | 123.97
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 518.36
| MELTING POINT in deg C | 245.20
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : O=C(NCC(O)C)CCCCCCCCCCCCC
CHEM : C14
MOL FOR: C17 H35 N1 O2
MOL WT : 285.47
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 428.55 deg C (Adapted Stein and Brown Method)
Melting Point: 267.74 deg C (Adapted Joback Method)
Melting Point: 136.57 deg C (Gold and Ogle Method)
Mean Melt Pt : 202.15 deg C (Joback; Gold,Ogle Methods)
Selected MP: 162.80 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 428.55 deg C (estimated))
(Using MP: 162.80 deg C (estimated))
VP: 7.63E-011 mm Hg (Antoine Method)
: 1.02E-008 Pa (Antoine Method)
VP: 1.02E-009 mm Hg (Modified Grain Method)
: 1.36E-007 Pa (Modified Grain Method)
VP: 1.5E-007 mm Hg (Mackay Method)
: 2E-005 Pa (Mackay Method)
Selected VP: 1.02E-009 mm Hg (Modified Grain Method)
: 1.36E-007 Pa (Modified Grain Method)
Subcooled liquid VP: 2.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.54E-006 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 13 | -CH2- | 24.22 | 314.86
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 874.58
RESULT- corr | BOILING POINT in deg Kelvin | 701.71
| BOILING POINT in deg C | 428.55
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 13 | -CH2- | 11.27 | 146.51
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 540.90
| MELTING POINT in deg C | 267.74
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCC
CHEM : C16
MOL FOR: C19 H39 N1 O2
MOL WT : 313.53
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 451.76 deg C (Adapted Stein and Brown Method)
Melting Point: 290.28 deg C (Adapted Joback Method)
Melting Point: 150.12 deg C (Gold and Ogle Method)
Mean Melt Pt : 220.20 deg C (Joback; Gold,Ogle Methods)
Selected MP: 178.15 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 451.76 deg C (estimated))
(Using MP: 178.15 deg C (estimated))
VP: 5.17E-012 mm Hg (Antoine Method)
: 6.89E-010 Pa (Antoine Method)
VP: 1.38E-010 mm Hg (Modified Grain Method)
: 1.84E-008 Pa (Modified Grain Method)
VP: 2.85E-008 mm Hg (Mackay Method)
: 3.8E-006 Pa (Mackay Method)
Selected VP: 1.38E-010 mm Hg (Modified Grain Method)
: 1.84E-008 Pa (Modified Grain Method)
Subcooled liquid VP: 5.39E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.19E-007 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 15 | -CH2- | 24.22 | 363.30
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 923.02
RESULT- corr | BOILING POINT in deg Kelvin | 724.92
| BOILING POINT in deg C | 451.76
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 15 | -CH2- | 11.27 | 169.05
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 563.44
| MELTING POINT in deg C | 290.28
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCCCC
CHEM : C18
MOL FOR: C21 H43 N1 O2
MOL WT : 341.58
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 474.97 deg C (Adapted Stein and Brown Method)
Melting Point: 312.82 deg C (Adapted Joback Method)
Melting Point: 163.67 deg C (Gold and Ogle Method)
Mean Melt Pt : 238.25 deg C (Joback; Gold,Ogle Methods)
Selected MP: 193.50 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 474.97 deg C (estimated))
(Using MP: 193.50 deg C (estimated))
VP: 3.08E-013 mm Hg (Antoine Method)
: 4.11E-011 Pa (Antoine Method)
VP: 1.83E-011 mm Hg (Modified Grain Method)
: 2.44E-009 Pa (Modified Grain Method)
VP: 5.33E-009 mm Hg (Mackay Method)
: 7.11E-007 Pa (Mackay Method)
Selected VP: 1.83E-011 mm Hg (Modified Grain Method)
: 2.44E-009 Pa (Modified Grain Method)
Subcooled liquid VP: 1.08E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-007 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 17 | -CH2- | 24.22 | 411.74
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 971.46
RESULT- corr | BOILING POINT in deg Kelvin | 748.13
| BOILING POINT in deg C | 474.97
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 17 | -CH2- | 11.27 | 191.59
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 585.98
| MELTING POINT in deg C | 312.82
Experimental Database Structure Match: no data
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCC(O)C
C18'
MOL FOR: C21 H41 N1 O2
MOL WT : 339.57
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 478.54 deg C (Adapted Stein and Brown Method)
Melting Point: 307.74 deg C (Adapted Joback Method)
Melting Point: 165.76 deg C (Gold and Ogle Method)
Mean Melt Pt : 236.75 deg C (Joback; Gold,Ogle Methods)
Selected MP: 194.15 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 478.54 deg C (estimated))
(Using MP: 194.15 deg C (estimated))
VP: 2.07E-013 mm Hg (Antoine Method)
: 2.76E-011 Pa (Antoine Method)
VP: 1.4E-011 mm Hg (Modified Grain Method)
: 1.87E-009 Pa (Modified Grain Method)
VP: 4.28E-009 mm Hg (Mackay Method)
: 5.7E-007 Pa (Mackay Method)
Selected VP: 1.4E-011 mm Hg (Modified Grain Method)
: 1.87E-009 Pa (Modified Grain Method)
Subcooled liquid VP: 8.4E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.12E-007 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 15 | -CH2- | 24.22 | 363.30
Group | 1 | >CH- | 11.86 | 11.86
Group | 2 | =CH- | 27.95 | 55.90
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 978.92
RESULT- corr | BOILING POINT in deg Kelvin | 751.70
| BOILING POINT in deg C | 478.54
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 15 | -CH2- | 11.27 | 169.05
Group | 1 | >CH- | 12.64 | 12.64
Group | 2 | =CH- | 8.73 | 17.46
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 580.90
| MELTING POINT in deg C | 307.74
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCC(O)C
CHEM : C18''
MOL FOR: C21 H39 N1 O2
MOL WT : 337.55
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 482.11 deg C (Adapted Stein and Brown Method)
Melting Point: 302.66 deg C (Adapted Joback Method)
Melting Point: 167.84 deg C (Gold and Ogle Method)
Mean Melt Pt : 235.25 deg C (Joback; Gold,Ogle Methods)
Selected MP: 194.81 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 482.11 deg C (estimated))
(Using MP: 194.81 deg C (estimated))
VP: 1.38E-013 mm Hg (Antoine Method)
: 1.84E-011 Pa (Antoine Method)
VP: 1.07E-011 mm Hg (Modified Grain Method)
: 1.43E-009 Pa (Modified Grain Method)
VP: 3.43E-009 mm Hg (Mackay Method)
: 4.57E-007 Pa (Mackay Method)
Selected VP: 1.07E-011 mm Hg (Modified Grain Method)
: 1.43E-009 Pa (Modified Grain Method)
Subcooled liquid VP: 6.54E-010 mm Hg (25 deg C, Mod-Grain method)
: 8.72E-008 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 13 | -CH2- | 24.22 | 314.86
Group | 1 | >CH- | 11.86 | 11.86
Group | 4 | =CH- | 27.95 | 111.80
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -C(=O)NH- | 225.09 | 225.09
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 986.38
RESULT- corr | BOILING POINT in deg Kelvin | 755.27
| BOILING POINT in deg C | 482.11
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 13 | -CH2- | 11.27 | 146.51
Group | 1 | >CH- | 12.64 | 12.64
Group | 4 | =CH- | 8.73 | 34.92
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -C(=O)NH- | 225.00 | 225.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 575.82
| MELTING POINT in deg C | 302.66
-------------------------------------------------------
Predicted value (model result):
The estimated VP values for the remaining constituents using the Consensus method were as follows:
Table 1: Vapour pressure predictions: Consensus
Constituents/Carbon chain length* |
Mean/adjusted conc. |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Vapour pressure (Pa) TEST |
VP x Xi |
C6 |
3.75 |
0.050896 |
2.73E-02 |
1.39E-03 |
C8 |
3.75 |
0.043804287 |
1.61E-03 |
7.07E-05 |
C10 |
5.5 |
0.056386712 |
1.55E-03 |
8.72E-05 |
C12 |
50 |
0.456749849 |
1.22E-04 |
5.57E-05 |
C14 |
17.5 |
0.144154521 |
1.24E-05 |
1.78E-06 |
C16 |
10 |
0.075001784 |
3.35E-06 |
2.51E-07 |
C18 |
8 |
0.055074206 |
5.45E-07 |
3.00E-08 |
C18' |
12 |
0.083100306 |
1.29E-06 |
1.07E-07 |
C18'' |
5 |
0.034832335 |
6.04E-06 |
2.10E-07 |
VP= |
1.61E-03 |
*Glycerol or MIPA residues have not been considered for QSAR predictions
Table 2: Domain evaluation
Substance |
Model |
Applicability Domain |
Prediction accuracy |
||||
Carbon chain length |
Concentration range |
TEST Consensus |
General |
Descriptor |
Structural |
MAE for chemicals with similarity coefficient ≥ 0.5; Dataset MAE is 0.47 |
Accuracy |
C6 |
≤15% |
Hierarchical clustering |
A prediction cannot be made |
0.25 |
High |
||
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
ID |
ID |
||||
Nearest Neighbour |
ID |
MW-ID |
OD |
||||
C8 |
Hierarchical clustering |
A prediction cannot be made |
0.4 |
High |
|||
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
ID |
ID |
||||
Nearest Neighbour |
ID |
MW-ID |
OD |
||||
C10 |
≤11% |
Hierarchical clustering |
ID |
ID |
ID |
0.4 |
High |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest Neighbour |
ID |
MW-ID |
OD (similarity coefficient: 0.79; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target) |
||||
C12 |
40-60% |
Hierarchical clustering |
ID |
ID |
ID |
0.42 |
High |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest Neighbour |
ID |
MW-ID |
OD (similarity coefficient: 0.84; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target) |
||||
C14 |
14-21% |
Hierarchical clustering |
ID |
ID |
ID |
0.49 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest Neighbour |
ID |
Log Kow-ID MW-OD |
OD (similarity coefficient: 0.86 - 0.88; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target) |
||||
C16 |
5-15% |
Hierarchical clustering |
ID |
ID |
ID |
0.51 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest Neighbour |
ID |
MW-OD |
OD (similarity coefficient: 0.87 - 0.90; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target) |
||||
C18 |
1-15% |
Hierarchical clustering |
ID |
ID |
ID |
0.52 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest Neighbour |
ID |
MW-OD |
OD (similarity coefficient: 0.87 - 0.91; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target) |
||||
C18' |
4-20% |
Hierarchical clustering |
ID |
ID |
ID |
0.54 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest Neighbour |
ID |
MW-OD |
OD |
||||
C18’’ |
≤10% |
Hierarchical clustering |
ID |
ID |
ID |
0.54 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The predicted value is not inside the model ellipse for the largest cluster built (75 chemicals) |
|||||
Nearest Neighbour |
ID |
MW-OD |
OD (similarity coefficient: 0.81 - 0.89; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target) |
||||
MW: molecular weight, log Kow: partition coefficient; VP: Vapour pressure; ID: in domain, OD: out domain
Description of key information
The vapour pressure was determined using the effusion method according to OECD Guideline 104 and EU Method A.4.
Weighted average vapour pressure values for the test substance were also modelled using the Modified Grain method of the MPBPWIN v1.44 program of EPI Suite and the Consensus method of the T.E.S.T. v4.2.1 program.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
Using the Modified Grain method of the MPBPWIN v1.44 program of EPI Suite, the weighted average vapour pressure for the test substance was predicted to be <1.34E-4 Pa at 25°C.
According to the Consensus method of the T.E.S.T. v4.2.1 program, the weighted average vapour pressure was 1.61E-03 Pa at 25°C.
Since the measured and predicted values indicated a low vapour pressure or volatility potential, the measured value has been considered further for risk assessment.
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.
