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Vapour pressure

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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

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.

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)

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

-------------------------------------------------------

 

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)

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
TEST (Pa)

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
Log Kow-ID

OD
(similarity coefficient: 0.59-0.67; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)

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
Log Kow-ID

OD
(similarity coefficient: 0.72-0.76; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)

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
Log Kow-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
Log Kow-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
Log Kow-ID

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
Log Kow-ID

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
Log Kow-ID

OD
(similarity coefficient: 0.86 - 0.90; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)

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
Log Kow-ID

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

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.

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.