Amides, C12-18 and C18-unsatd., N,N-bis(hydroxyethyl)

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From September, 2010 to September, 2010

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:

no

Type of method:

other: Grain-Watson estimation

Key result

Temp.:

ca. 20 °C

Vapour pressure:

<= 0.001 Pa

Remarks on result:

other: Grain-Watson estimation

An estimation procedure in accordance with the test method OECD Guideline 104 , Vapour Pressure" ANNEX Estimation Method newest version (Robert S. Boethling, Donald Mackay, Handbook of Property Estimation Methods for Chemicals, Lewis Publishers, 2000, Chap. 3 Vapour Pressure, Grain-Watson Method, p. 53 - 65) was used. This method is applied for vapour pressures between 10+3 to 10 -7 mbar.

Conclusions:

Under the study conditions, the vapour pressure was ≤9.3E-4 Pa (i.e. 9.3E-6 mbar) at 20°C.

Executive summary:

A study was conducted to determine the vapour pressure of the test substance, C12 -18 and C18 -unsatd. DEA, using the Grain-Watson estimation method, according to OECD Guideline 104 and EU Method A.4. Under the study conditions, the vapour pressure was ≤9.3E-4 Pa (i.e. 9.3E-6 mbar) at 20°C (Eschen, 2010).

Reference 2

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 an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.

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:

0 - 0 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)

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
C8	1.5	1.99E-02	2.37E-06	4.70E-08	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C10	1.5	0.017703525	3.68E-07	6.51E-09	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C12	52.5	0.559137624	8.97E-07	5.02E-07	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C14	20	0.194067297	6.81E-09	1.32E-09	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C16	10	0.089111093	8.49E-10	7.57E-11	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C18	1.5	0.012357357	1.04E-10	1.29E-12	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C18'	11	0.091115906	7.84E-11	7.14E-12	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C18''	2	0.016657117	5.93E-11	9.88E-13	MW, MP (ID), BP, VP (OD), structural fragment (ID)
			VP=	5.57E-07

*Glycerol or DEA residues have not been considered for QSAR predictions

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
C8	1.5	1.99E-02	<1.34E-4**	2.6666E-06	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C10	1.5	0.017703525	<1.34E-4**	2.3723E-06	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C12	52.5	0.559137624	<1.34E-4**	7.4924E-05	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C14	20	0.194067297	<1.34E-4**	2.6005E-05	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C16	10	0.089111093	<1.34E-4**	1.1941E-05	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C18	1.5	0.012357357	<1.34E-4**	1.6559E-06	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C18'	11	0.091115906	<1.34E-4**	1.221E-05	MW, MP (ID), BP, VP (OD), structural fragment (ID)
C18''	2	0.016657117	<1.34E-4**	2.2321E-06	MW, MP (ID), BP, VP (OD), structural fragment (ID)
			VP=	1.34E-4 Pa

*Glycerol or DEA 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 simpilfied and presented as less than the cut-off, instead of the individual predictions.

Vapour pressure prediction results:

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCC(=O)N(CCO)CCO

CHEM  : C8

MOL FOR: C12 H25 N1 O3

MOL WT : 231.34

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 384.22 deg C (Adapted Stein and Brown Method)

 

Melting Point: 187.84 deg C (Adapted Joback Method)

Melting Point: 110.68 deg C (Gold and Ogle Method)

Mean Melt Pt : 149.26 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 136.40 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 384.22 deg C (estimated))

 (Using MP: 136.40 deg C (estimated))

   VP: 3.62E-009 mm Hg (Antoine Method)

     : 4.83E-007 Pa (Antoine Method)

   VP: 1.78E-008 mm Hg (Modified Grain Method)

     : 2.37E-006 Pa (Modified Grain Method)

   VP: 3.22E-006 mm Hg (Mackay Method)

     : 0.000429 Pa (Mackay Method)

 Selected VP: 1.78E-008 mm Hg (Modified Grain Method)

            : 2.37E-006 Pa (Modified Grain Method)

 Subcooled liquid VP: 2.35E-007 mm Hg (25 deg C, Mod-Grain method)

                    : 3.14E-005 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 10 | -CH2-            |  24.22 | 242.20

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 782.05

RESULT- corr | BOILING POINT in deg Kelvin | 657.38

            | BOILING POINT in deg C      | 384.22

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 10 | -CH2-            |  11.27 | 112.70

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 461.00

            | MELTING POINT in deg C      | 187.84

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

 

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C10

MOL FOR: C14 H29 N1 O3

MOL WT : 259.39

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 407.43 deg C (Adapted Stein and Brown Method)

 

Melting Point: 210.38 deg C (Adapted Joback Method)

Melting Point: 124.24 deg C (Gold and Ogle Method)

Mean Melt Pt : 167.31 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 145.77 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 407.43 deg C (estimated))

 (Using MP: 145.77 deg C (estimated))

   VP: 3.29E-010 mm Hg (Antoine Method)

     : 4.38E-008 Pa (Antoine Method)

   VP: 2.76E-009 mm Hg (Modified Grain Method)

     : 3.68E-007 Pa (Modified Grain Method)

   VP: 7.21E-007 mm Hg (Mackay Method)

     : 9.62E-005 Pa (Mackay Method)

 Selected VP: 2.76E-009 mm Hg (Modified Grain Method)

            : 3.68E-007 Pa (Modified Grain Method)

 Subcooled liquid VP: 4.63E-008 mm Hg (25 deg C, Mod-Grain method)

                    : 6.17E-006 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 12 | -CH2-            |  24.22 | 290.64

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 830.49

RESULT- corr | BOILING POINT in deg Kelvin | 680.59

            | BOILING POINT in deg C      | 407.43

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 12 | -CH2-            |  11.27 | 135.24

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 483.54

            | MELTING POINT in deg C      | 210.38

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

Experimental Database Structure Match:

 Name    : N,N-DI(2-HYDROXYETHYL)LAURAMIDE

 CAS Num : 000120-40-1

 Exp MP (deg C): 38.7

 Exp BP (deg C): ---

 Exp VP (mm Hg): ---

 

SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C12

MOL FOR: C16 H33 N1 O3

MOL WT : 287.45

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 430.64 deg C (Adapted Stein and Brown Method)

 

Melting Point: 232.92 deg C (Adapted Joback Method)

Melting Point: 137.79 deg C (Gold and Ogle Method)

Mean Melt Pt : 185.35 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 161.57 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 430.64 deg C (estimated))

 (Using MP: 38.70 deg C (exp database))

   VP: 4.29E-010 mm Hg (Antoine Method)

     : 5.71E-008 Pa (Antoine Method)

   VP: 6.73E-009 mm Hg (Modified Grain Method)

     : 8.97E-007 Pa (Modified Grain Method)

   VP: 2.26E-006 mm Hg (Mackay Method)

     : 0.000302 Pa (Mackay Method)

 Selected VP: 6.73E-009 mm Hg (Modified Grain Method)

            : 8.97E-007 Pa (Modified Grain Method)

 Subcooled liquid VP: 8.94E-009 mm Hg (25 deg C, Mod-Grain method)

                    : 1.19E-006 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 14 | -CH2-            |  24.22 | 339.08

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 878.93

RESULT- corr | BOILING POINT in deg Kelvin | 703.80

            | BOILING POINT in deg C      | 430.64

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 14 | -CH2-            |  11.27 | 157.78

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 506.08

            | MELTING POINT in deg C      | 232.92

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

 

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C14

MOL FOR: C18 H37 N1 O3

MOL WT : 315.50

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 453.84 deg C (Adapted Stein and Brown Method)

 

Melting Point: 255.46 deg C (Adapted Joback Method)

Melting Point: 151.34 deg C (Gold and Ogle Method)

Mean Melt Pt : 203.40 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 172.16 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 453.84 deg C (estimated))

 (Using MP: 172.16 deg C (estimated))

   VP: 1.57E-012 mm Hg (Antoine Method)

     : 2.09E-010 Pa (Antoine Method)

   VP: 5.11E-011 mm Hg (Modified Grain Method)

     : 6.81E-009 Pa (Modified Grain Method)

   VP: 2.9E-008 mm Hg (Mackay Method)

     : 3.87E-006 Pa (Mackay Method)

 Selected VP: 5.11E-011 mm Hg (Modified Grain Method)

            : 6.81E-009 Pa (Modified Grain Method)

 Subcooled liquid VP: 1.7E-009 mm Hg (25 deg C, Mod-Grain method)

                    : 2.27E-007 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 16 | -CH2-            |  24.22 | 387.52

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 927.37

RESULT- corr | BOILING POINT in deg Kelvin | 727.00

            | BOILING POINT in deg C      | 453.84

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 16 | -CH2-            |  11.27 | 180.32

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 528.62

            | MELTING POINT in deg C      | 255.46

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

 

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C16

MOL FOR: C20 H41 N1 O3

MOL WT : 343.55

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 477.05 deg C (Adapted Stein and Brown Method)

 

Melting Point: 278.00 deg C (Adapted Joback Method)

Melting Point: 164.89 deg C (Gold and Ogle Method)

Mean Melt Pt : 221.44 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 187.51 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 477.05 deg C (estimated))

 (Using MP: 187.51 deg C (estimated))

   VP: 8.44E-014 mm Hg (Antoine Method)

     : 1.13E-011 Pa (Antoine Method)

   VP: 6.37E-012 mm Hg (Modified Grain Method)

     : 8.49E-010 Pa (Modified Grain Method)

   VP: 5.42E-009 mm Hg (Mackay Method)

     : 7.23E-007 Pa (Mackay Method)

 Selected VP: 6.37E-012 mm Hg (Modified Grain Method)

            : 8.49E-010 Pa (Modified Grain Method)

 Subcooled liquid VP: 3.19E-010 mm Hg (25 deg C, Mod-Grain method)

                    : 4.25E-008 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 18 | -CH2-            |  24.22 | 435.96

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 975.81

RESULT- corr | BOILING POINT in deg Kelvin | 750.21

            | BOILING POINT in deg C      | 477.05

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 18 | -CH2-            |  11.27 | 202.86

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 551.16

            | MELTING POINT in deg C      | 278.00

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

 

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 500.26 deg C (Adapted Stein and Brown Method)

 

Melting Point: 300.54 deg C (Adapted Joback Method)

Melting Point: 178.44 deg C (Gold and Ogle Method)

Mean Melt Pt : 239.49 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 202.86 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 500.26 deg C (estimated))

 (Using MP: 202.86 deg C (estimated))

   VP: 3.94E-015 mm Hg (Antoine Method)

     : 5.25E-013 Pa (Antoine Method)

   VP: 7.78E-013 mm Hg (Modified Grain Method)

     : 1.04E-010 Pa (Modified Grain Method)

   VP: 9.99E-010 mm Hg (Mackay Method)

     : 1.33E-007 Pa (Mackay Method)

 Selected VP: 7.78E-013 mm Hg (Modified Grain Method)

            : 1.04E-010 Pa (Modified Grain Method)

 Subcooled liquid VP: 5.9E-011 mm Hg (25 deg C, Mod-Grain method)

                    : 7.86E-009 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 20 | -CH2-            |  24.22 | 484.40

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 1024.25

RESULT- corr | BOILING POINT in deg Kelvin | 773.42

            | BOILING POINT in deg C      | 500.26

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 20 | -CH2-            |  11.27 | 225.40

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 573.70

            | MELTING POINT in deg C      | 300.54

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

 

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18'

MOL FOR: C22 H43 N1 O3

MOL WT : 369.59

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 503.83 deg C (Adapted Stein and Brown Method)

 

Melting Point: 295.46 deg C (Adapted Joback Method)

Melting Point: 180.53 deg C (Gold and Ogle Method)

Mean Melt Pt : 237.99 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 203.51 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 503.83 deg C (estimated))

 (Using MP: 203.51 deg C (estimated))

   VP: 2.54E-015 mm Hg (Antoine Method)

     : 3.38E-013 Pa (Antoine Method)

   VP: 5.88E-013 mm Hg (Modified Grain Method)

     : 7.84E-011 Pa (Modified Grain Method)

   VP: 8E-010 mm Hg (Mackay Method)

     : 1.07E-007 Pa (Mackay Method)

 Selected VP: 5.88E-013 mm Hg (Modified Grain Method)

            : 7.84E-011 Pa (Modified Grain Method)

 Subcooled liquid VP: 4.54E-011 mm Hg (25 deg C, Mod-Grain method)

                    : 6.05E-009 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 18 | -CH2-            |  24.22 | 435.96

 Group | 2 | =CH-             |  27.95 |  55.90

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 1031.71

RESULT- corr | BOILING POINT in deg Kelvin | 776.99

            | BOILING POINT in deg C      | 503.83

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 18 | -CH2-            |  11.27 | 202.86

 Group | 2 | =CH-             |   8.73 |  17.46

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 568.62

            | MELTING POINT in deg C      | 295.46

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

 

Experimental Database Structure Match: no data

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18''

MOL FOR: C22 H41 N1 O3

MOL WT : 367.58

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 507.41 deg C (Adapted Stein and Brown Method)

 

Melting Point: 290.38 deg C (Adapted Joback Method)

Melting Point: 182.61 deg C (Gold and Ogle Method)

Mean Melt Pt : 236.50 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 204.17 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 507.41 deg C (estimated))

 (Using MP: 204.17 deg C (estimated))

   VP: 1.63E-015 mm Hg (Antoine Method)

     : 2.17E-013 Pa (Antoine Method)

   VP: 4.45E-013 mm Hg (Modified Grain Method)

     : 5.93E-011 Pa (Modified Grain Method)

   VP: 6.4E-010 mm Hg (Mackay Method)

     : 8.53E-008 Pa (Mackay Method)

 Selected VP: 4.45E-013 mm Hg (Modified Grain Method)

            : 5.93E-011 Pa (Modified Grain Method)

 Subcooled liquid VP: 3.49E-011 mm Hg (25 deg C, Mod-Grain method)

                    : 4.66E-009 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  21.98 |  21.98

 Group | 16 | -CH2-            |  24.22 | 387.52

 Group | 4 | =CH-             |  27.95 | 111.80

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 1039.17

RESULT- corr | BOILING POINT in deg Kelvin | 780.57

            | BOILING POINT in deg C      | 507.41

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 1 | -CH3             |  -5.10 |  -5.10

 Group | 16 | -CH2-            |  11.27 | 180.32

 Group | 4 | =CH-             |   8.73 |  34.92

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 563.54

            | MELTING POINT in deg C      | 290.38

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

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) for the test substance, C12-18 and C18-unsatd. DEA, was predicted using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). 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 5.93E-11 to 2.37E-06 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.

Reference 3

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:

0 Pa

Remarks on result:

other: weighted average vapour pressure (indicating low vapour pressure or volatility)

Key result

Temp.:

25 °C

Vapour pressure:

0 - 0.002 Pa

Remarks on result:

other: predicted for the main constituents (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)
C8	1.5	0.01985008	1.76E-03	3.49E-05
C10	1.5	0.017703525	2.49E-04	4.41E-06
C12	52.5	0.559137624	1.80E-05	1.01E-05
C14	20	0.194067297	2.11E-06	4.09E-07
C16	10	0.089111093	5.81E-07	5.18E-08
C18	1.5	0.012357357	1.67E-07	2.06E-09
C18'	11	0.091115906	2.31E-07	2.10E-08
C18''	2	0.016657117	1.10E-06	1.83E-08
			VP=	4.99E-05

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
C8	<3%	Hierarchical clustering	ID	ID	ID	0.37	High
		Group contribution	ID	ID	ID
		FDA	ID	ID	ID
		Nearest neighbour	ID	MW-OD Log Kow-ID	OD (similarity coefficient: 0.73-0.74; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)
C10	<3%	Hierarchical clustering	ID	ID	ID	0.40	High
		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: 0.78-0.79; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)
C12	45-60%	Hierarchical clustering	ID	ID	ID	0.42	High
		Group contribution	ID	ID	ID
		FDA	ID	ID	ID
		Nearest neighbour	ID	MW-OD Log Kow-ID	OD (similarity coefficient: 0.83-0.84; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)
C14	15-25%	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: 0.84-0.87; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)
C16	5-15%	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: 0.85-0.88; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)
C18	<3%	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: 0.85-0.89; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)
C18'	2-20%	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: 0.84-0.87; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)
C18''	≤4%	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: 0.80-0.87; 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 4.99E-05 Pa at 25°C.

Executive summary:

The vapour pressure of the test substance 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 1.67E-7 to 1.76E-3 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 4.99E-05 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 according to OECD Guideline 104 and EU Method A.4 (Eschen, 2010).  

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:

0.001 Pa

at the temperature of:

20 °C

Additional information

The measured vapour pressure was ≤9.3x10-4 Pa at 20°C.

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 4.99E-5 Pa at 25°C. 

The measured vapour pressure was retained as a key value for risk assessment purposes.