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Physical & Chemical properties

Vapour pressure

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Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
From September 01, 2017 to October 30, 2017
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
other: Study results not considered reliable as they are suspected to be influenced by trapped impurities/gases
Qualifier:
according to guideline
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
not specified
GLP compliance:
yes
Type of method:
static method
Key result
Test no.:
#1
Temp.:
ca. 20.9 °C
Vapour pressure:
ca. 11.75 Pa
Key result
Test no.:
#2
Temp.:
ca. 20.9 °C
Vapour pressure:
ca. 7.25 Pa
Key result
Test no.:
#3
Temp.:
ca. 20 °C
Vapour pressure:
ca. 7 - ca. 11 Pa
Remarks on result:
other: Extrapolated value

Test results

Temp / °C

Temp / K

P / mbar

P / Pa

Run 1

20*

293.15

0.11

11

20.9

294.05

0.1175

11.75

30.1

303.25

0.2389

23.89

40.0

313.15

0.5077

50.77

50.2

323.35

1.1

110

60.0

333.15

2.2

220

 

Run 2

20.9

294.05

0.0725

7.25

*Extrapolated value

Comment

Run 1

Test substance, degassed - 14 h, Initial pressure - 0.0010 mbar. The test substance changed colour from a beige / brown to an orange / brown during testing. At 60°C the test substance had started to soften and follow the contours of the flask.

 

Run 2

Test substance, degassed - 15 h, Initial pressure 0.0009 mbar.

Conclusions:
Under the study conditions, the calculated vapour pressure at 20°C was 7 -11 Pa (range of run 1 and 2).
Executive summary:

A study was conducted to determine the vapour pressure of the test substance, using static method, according to the EU Method A.4. For run 1, test substance was degassed for a 14 h with starting pressure of 0.1 Pa, whereas for run 2, test substance was degassed for a 15 h with starting pressure of 0.09 Pa. The results obtained in run 1 and run 2 were11.75 Pa at 20°C and 7.25 Pa at 20.9°C respectively. Under the study conditions, the calculated vapour pressure at 20°C was determined to range from 7-11 Pa (range of run 1 and 2) (Chilworth, 2017).

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 '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:
Since the test substance is a UVCB, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
Key result
Test no.:
#1
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0.001 Pa
Remarks on result:
other: Weighted average vapour pressure estimation using MPBPWIN v.1.43

QSAR Prediction results

Chemical names SMILES Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) VP (Pa) Vp*xi Domain evaluation
Glyceryl monoester C16 CCCCCCCCCCCCCCCC(=O)OCC(O)CO 0.069569 9.51E-08 6.62E-09 ID - Molecular weight, melting point, OD- Boiling point, vapour pressure
hexadecanoic acid CCCCCCCCCCCCCCCC(O)=O 0.089667 7.36E-03 6.60E-04 ID - Molecular weight, melting point, vapour pressure, OD- Boiling point
Glyceryl monoester C18:1 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO 0.058626 2.12E-07 1.24E-08 ID - Molecular weight, melting point, OD- Boiling point, vapour pressure
Oleic acid (C18:1) CCCCCCCCC=CCCCCCCCC(O)=O 0.074001 6.84E-03 5.06E-04 ID - Molecular weight, melting point, vapour pressure, OD- Boiling point
Glyceryl monoester C18:2 CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO 0.014740 6.04E-09 8.90E-11 ID - Molecular weight, melting point, OD- Boiling point, vapour pressure
(9Z,12Z)-octadeca-9,12-dienoic acid CCCCCC=CCC=CCCCCCCCC(O)=O 0.018633 7.65E-03 1.43E-04 ID - Molecular weight, melting point, vapour pressure, OD- Boiling point
Fatty quaternized imidazolines C16/C16 COS([O])(=O)=OCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)CCN=C1CCCCCCCCCCCCCCC 0.298770 1.93E-21 5.77E-22 ID - Molecular weight, melting point, OD- Boiling point, vapour pressure
Fatty quaternized imidazolines C18:1/C18:1 COS([O])(=O)=OCCCCCCCCC=CCCCCCCCC(=O)NCC[N]1(C)CCN=C1CCCCCCCC=CCCCCCCCC 0.252500 6.01E-23 1.52E-23 ID - Molecular weight, melting point, OD- Boiling point, vapour pressure
Fatty quaternized imidazolines C18:2/C18:2 COS([O])(=O)=OCCCCCC=CCC=CCCCCCCCC(=O)NCC[N]1(C)CCN=C1CCCCCCCC=CCC=CCCCCC 0.063471 3.77E-23 2.39E-24 ID - Molecular weight, melting point, OD- Boiling point, vapour pressure
Glycerated imidazolines of combinations of C16:0 and C18:1

CCCCCCCCCCCCCCCC1=NCCN1CCN(CC(O)CO)C(=O)CCCCCCCC=CCCCCCCCC

0.041255

1.14E-20

4.70E-22

ID - Molecular weight, melting point, OD- Boiling point, vapour pressure

Diamidoamine intermediates of combinations of C16:0, C18:1, and C18:2

CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCC=CCCCCCCCC

0.018767

1.55E-16

2.91E-18

ID - Molecular weight, melting point, OD- Boiling point, vapour pressure

 

 

1.0000000

 

1.31E-03

 

ID - In Domain, OD - Out Domain

BP - Boiling Point, MP - Melting Point, VP - Vapour pressure

VP

 

 

Experimental Database Structure Match: no data

 

 

 

 

 

 

 

 

 

SMILES : CCCCCCCCCCCCCCCC(=O)OCC(O)CO

 

 

 

 

CHEM  : 

 

 

 

 

MOL FOR: C19 H38 O4 

 

MW (Training set)

MW (Validation)

 

MOL WT : 330.51

ID

16.04

943.17

 

------------------------ SUMMARY MPBPWIN v1.43 --------------------

 

 

 

 

 

 

 

 

 

 

 

 

BP cut off (deg C)

 

Boiling Point: 425.15 deg C (Adapted Stein and Brown Method)

 

OD

226.85

 

 

 

 

 

 

Melting Point: 179.70 deg C (Adapted Joback Method)

 

 

 

 

Melting Point: 134.58 deg C (Gold and Ogle Method)

 

 

 

 

Mean Melt Pt : 157.14 deg C (Joback; Gold,Ogle Methods)

 

 

MP cut off

 

 Selected MP: 149.62 deg C (Weighted Value)

 

ID

350 deg C

 

 

 

 

 

 

Vapor Pressure Estimations (25 deg C):

 

 

 

 

 (Using BP: 425.15 deg C (estimated))

 

 

 

 

 (Using MP: 149.62 deg C (estimated))

 

 

 

 

   VP: 5.32E-011 mm Hg (Antoine Method)

 

 

 

 

     : 7.09E-009 Pa (Antoine Method)

 

 

 

 

   VP: 7.13E-010 mm Hg (Modified Grain Method)

 

 

 

 

     : 9.51E-008 Pa (Modified Grain Method)

 

 

 

 

   VP: 2.46E-007 mm Hg (Mackay Method)

 

 

 

 

     : 3.27E-005 Pa (Mackay Method)

 

 

 

 

 Selected VP: 7.13E-010 mm Hg (Modified Grain Method)

 

 

VP cut off

 

            : 9.51E-008 Pa (Modified Grain Method)

 

OD

0.0001333 Pa

 

 Subcooled liquid VP: 1.32E-008 mm Hg (25 deg C, Mod-Grain method)

        
                    : 1.76E-006 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 | 1 | >CH-             |  11.86 |  11.86        
 Group | 1 | -COO- (ester)    |  78.85 |  78.85        
 Group | 1 | -OH (primary)    |  88.46 |  88.46        
 Group | 1 | -OH (secondary)  |  80.63 |  80.63        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 867.48        
RESULT- corr | BOILING POINT in deg Kelvin | 698.31        
            | BOILING POINT in deg C      | 425.15        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  -5.10 |  -5.10        
 Group | 16 | -CH2-            |  11.27 | 180.32        
 Group | 1 | >CH-             |  12.64 |  12.64        
 Group | 1 | -COO- (ester)    |  53.60 |  53.60        
 Group | 1 | -OH (primary)    |  44.45 |  44.45        
 Group | 1 | -OH (secondary)  |  44.45 |  44.45        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 452.86        
            | MELTING POINT in deg C      | 179.70        
-------------------------------------------------------        
-------------------------------------------------------        
         
         
Experimental Database Structure Match:        
 Name    : PALMITIC ACID        
 CAS Num : 000057-10-3        
 Exp MP (deg C): 61.8         
 Exp BP (deg C): 351.5         
 Exp VP (mm Hg): 3.80E-07 (extrapolated)        
        (Pa  ): 5.07E-005        
 Exp VP (deg C): 25         
 Exp VP ref   : DAUBERT,TE & DANNER,RP (1989)         
         
SMILES : CCCCCCCCCCCCCCCC(=O)(O)        
CHEM  :         
MOL FOR: C16 H32 O2    MW (Training set) MW (Validation)  
MOL WT : 256.43 ID 16.04 943.17  
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 358.84 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 157.52 deg C (Adapted Joback Method)        
Melting Point:  95.86 deg C (Gold and Ogle Method)     BP cut off (deg C)  
Mean Melt Pt : 126.69 deg C (Joback; Gold,Ogle Methods)   OD 226.85  
 Selected MP: 116.42 deg C (Weighted Value)        
      MP cut off  
Vapor Pressure Estimations (25 deg C):   ID 350 deg C  
 (Using BP: 351.50 deg C (exp database))        
 (Using MP: 61.80 deg C (exp database))        
   VP: 2.53E-005 mm Hg (Antoine Method)        
     : 0.00337 Pa (Antoine Method)        
   VP: 5.52E-005 mm Hg (Modified Grain Method)        
     : 0.00736 Pa (Modified Grain Method)        
   VP: 0.000104 mm Hg (Mackay Method)        
     : 0.0139 Pa (Mackay Method)        
 Selected VP: 5.52E-005 mm Hg (Modified Grain Method)     VP cut off  
            : 0.00736 Pa (Modified Grain Method)   ID 0.0001333 Pa  
 Subcooled liquid VP: 8.79E-007 mm Hg (25 deg C, exp database VP )        
                    : 0.000117 Pa (25 deg C, exp database VP )        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  21.98 |  21.98        
 Group | 14 | -CH2-            |  24.22 | 339.08        
 Group | 1 | -COOH (acid)     | 169.83 | 169.83        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 729.07        
RESULT- corr | BOILING POINT in deg Kelvin | 632.00        
            | BOILING POINT in deg C      | 358.84        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  -5.10 |  -5.10        
 Group | 14 | -CH2-            |  11.27 | 157.78        
 Group | 1 | -COOH (acid)     | 155.50 | 155.50        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 430.68        
            | MELTING POINT in deg C      | 157.52        
-------------------------------------------------------        
  RESULT   | MELTING POINT in deg Kelvin | 718.74        
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00        
            | MELTING POINT in deg C      | 349.84        
-------------------------------------------------------        
         
Experimental Database Structure Match:        
 Name    : 9-Octadecenoic acid (Z)-, 2,3-dihydroxypropyl es        
 CAS Num : 000111-03-5        
 Exp MP (deg C): 35         
 Exp BP (deg C): ---         
 Exp VP (mm Hg): ---         
         
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO        
CHEM  :         
MOL FOR: C21 H40 O4      MW (Training set) MW (Validation)
MOL WT : 356.55   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 451.93 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 197.16 deg C (Adapted Joback Method)        
Melting Point: 150.22 deg C (Gold and Ogle Method)        
Mean Melt Pt : 173.69 deg C (Joback; Gold,Ogle Methods)     BP cut off (deg C)  
 Selected MP: 165.87 deg C (Weighted Value)   OD 226.85  
         
Vapor Pressure Estimations (25 deg C):     MP cut off  
 (Using BP: 451.93 deg C (estimated))   ID 350 deg C  
 (Using MP: 35.00 deg C (exp database))        
   VP: 5.2E-011 mm Hg (Antoine Method)        
     : 6.94E-009 Pa (Antoine Method)        
   VP: 1.59E-009 mm Hg (Modified Grain Method)        
     : 2.12E-007 Pa (Modified Grain Method)        
   VP: 7.39E-007 mm Hg (Mackay Method)        
     : 9.85E-005 Pa (Mackay Method)        
 Selected VP: 1.59E-009 mm Hg (Modified Grain Method)     VP cut off  
            : 2.12E-007 Pa (Modified Grain Method)   OD 0.0001333 Pa  
 Subcooled liquid VP: 1.95E-009 mm Hg (25 deg C, Mod-Grain method)        
                    : 2.6E-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 | 1 | >CH-             |  11.86 |  11.86        
 Group | 2 | =CH-             |  27.95 |  55.90        
 Group | 1 | -COO- (ester)    |  78.85 |  78.85        
 Group | 1 | -OH (primary)    |  88.46 |  88.46        
 Group | 1 | -OH (secondary)  |  80.63 |  80.63        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 923.38        
RESULT- corr | BOILING POINT in deg Kelvin | 725.09        
            | BOILING POINT in deg C      | 451.93        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  -5.10 |  -5.10        
 Group | 16 | -CH2-            |  11.27 | 180.32        
 Group | 1 | >CH-             |  12.64 |  12.64        
 Group | 2 | =CH-             |   8.73 |  17.46        
 Group | 1 | -COO- (ester)    |  53.60 |  53.60        
 Group | 1 | -OH (primary)    |  44.45 |  44.45        
 Group | 1 | -OH (secondary)  |  44.45 |  44.45        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 470.32        
            | MELTING POINT in deg C      | 197.16        
-------------------------------------------------------        
         
Experimental Database Structure Match:        
 Name    : ELAIDIC ACID        
 CAS Num : 000112-79-8        
 Exp MP (deg C): 45         
 Exp BP (deg C): ---         
 Exp VP (mm Hg): ---         
         
Experimental Database Structure Match:        
 Name    : OLEIC ACID        
 CAS Num : 000112-80-1        
 Exp MP (deg C): 13.4         
 Exp BP (deg C): 360         
 Exp VP (mm Hg): 1.40E-06 (extrapolated)        
        (Pa  ): 1.87E-004        
 Exp VP (deg C): 25         
 Exp VP ref   : PERRY,RH & GREEN,D (1984)         
         
Experimental Database Structure Match:        
 Name    : Petroselinic Acid        
 CAS Num : 000593-39-5        
 Exp MP (deg C): 29.8         
 Exp BP (deg C): 237.5 @ 18 mm Hg        
 Exp VP (mm Hg): ---         
         
Experimental Database Structure Match:        
 Name    : VACCENIC ACID        
 CAS Num : 000693-72-1        
 Exp MP (deg C): 44         
 Exp BP (deg C): ---         
 Exp VP (mm Hg): ---         
         
SMILES : CCCCCCCCC=CCCCCCCCC(=O)(O)        
CHEM  :         
MOL FOR: C18 H34 O2      MW (Training set) MW (Validation)
MOL WT : 282.47   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 385.62 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 174.98 deg C (Adapted Joback Method)        
Melting Point: 111.50 deg C (Gold and Ogle Method)        
Mean Melt Pt : 143.24 deg C (Joback; Gold,Ogle Methods)     BP cut off (deg C)  
 Selected MP: 132.66 deg C (Weighted Value)   OD 226.85  
         
Vapor Pressure Estimations (25 deg C):     MP cut off  
 (Using BP: 360.00 deg C (exp database))   ID 350 deg C  
 (Using MP: 44.00 deg C (exp database))        
   VP: 2.09E-005 mm Hg (Antoine Method)        
     : 0.00279 Pa (Antoine Method)        
   VP: 5.13E-005 mm Hg (Modified Grain Method)        
     : 0.00684 Pa (Modified Grain Method)        
   VP: 9.91E-005 mm Hg (Mackay Method)        
     : 0.0132 Pa (Mackay Method)        
 Selected VP: 5.13E-005 mm Hg (Modified Grain Method)     VP cut off  
            : 0.00684 Pa (Modified Grain Method)   ID 0.0001333 Pa  
 Subcooled liquid VP: 2.16E-006 mm Hg (25 deg C, exp database VP )        
                    : 0.000288 Pa (25 deg C, exp database VP )        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  21.98 |  21.98        
 Group | 14 | -CH2-            |  24.22 | 339.08        
 Group | 2 | =CH-             |  27.95 |  55.90        
 Group | 1 | -COOH (acid)     | 169.83 | 169.83        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 784.97        
RESULT- corr | BOILING POINT in deg Kelvin | 658.78        
            | BOILING POINT in deg C      | 385.62        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  -5.10 |  -5.10        
 Group | 14 | -CH2-            |  11.27 | 157.78        
 Group | 2 | =CH-             |   8.73 |  17.46        
 Group | 1 | -COOH (acid)     | 155.50 | 155.50        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 448.14        
            | MELTING POINT in deg C      | 174.98        
-------------------------------------------------------        
Experimental Database Structure Match: no data        
         
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO        
CHEM  :         
MOL FOR: C21 H38 O4      MW (Training set) MW (Validation)
MOL WT : 354.53   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 455.51 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 192.08 deg C (Adapted Joback Method)        
Melting Point: 152.31 deg C (Gold and Ogle Method)        
Mean Melt Pt : 172.19 deg C (Joback; Gold,Ogle Methods)        
 Selected MP: 172.19 deg C (Mean Value)     BP cut off (deg C)  
    OD 226.85  
Vapor Pressure Estimations (25 deg C):        
 (Using BP: 455.51 deg C (estimated))     MP cut off  
 (Using MP: 172.19 deg C (estimated))   ID 350 deg C  
   VP: 1.32E-012 mm Hg (Antoine Method)        
     : 1.75E-010 Pa (Antoine Method)        
   VP: 4.53E-011 mm Hg (Modified Grain Method)        
     : 6.04E-009 Pa (Modified Grain Method)        
   VP: 2.64E-008 mm Hg (Mackay Method)        
     : 3.52E-006 Pa (Mackay Method)        
 Selected VP: 4.53E-011 mm Hg (Modified Grain Method)     VP cut off  
            : 6.04E-009 Pa (Modified Grain Method)   OD 0.0001333 Pa  
 Subcooled liquid VP: 1.51E-009 mm Hg (25 deg C, Mod-Grain method)        
                    : 2.01E-007 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 | 1 | >CH-             |  11.86 |  11.86        
 Group | 4 | =CH-             |  27.95 | 111.80        
 Group | 1 | -COO- (ester)    |  78.85 |  78.85        
 Group | 1 | -OH (primary)    |  88.46 |  88.46        
 Group | 1 | -OH (secondary)  |  80.63 |  80.63        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 930.84        
RESULT- corr | BOILING POINT in deg Kelvin | 728.67        
            | BOILING POINT in deg C      | 455.51        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  -5.10 |  -5.10        
 Group | 14 | -CH2-            |  11.27 | 157.78        
 Group | 1 | >CH-             |  12.64 |  12.64        
 Group | 4 | =CH-             |   8.73 |  34.92        
 Group | 1 | -COO- (ester)    |  53.60 |  53.60        
 Group | 1 | -OH (primary)    |  44.45 |  44.45        
 Group | 1 | -OH (secondary)  |  44.45 |  44.45        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 465.24        
            | MELTING POINT in deg C      | 192.08        
-------------------------------------------------------        
         
         
Experimental Database Structure Match:        
 Name    : LINOLEIC ACID        
 CAS Num : 000060-33-3        
 Exp MP (deg C): -8.5         
 Exp BP (deg C): 365.2         
 Exp VP (mm Hg): 8.68E-07 (extrapolated)        
        (Pa  ): 1.16E-004        
 Exp VP (deg C): 25         
 Exp VP ref   : DAUBERT,TE & DANNER,RP (1991)         
         
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)(O)        
CHEM  :         
MOL FOR: C18 H32 O2      MW (Training set) MW (Validation)
MOL WT : 280.45   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 389.19 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 169.90 deg C (Adapted Joback Method)        
Melting Point: 113.59 deg C (Gold and Ogle Method)        
Mean Melt Pt : 141.74 deg C (Joback; Gold,Ogle Methods)        
 Selected MP: 132.36 deg C (Weighted Value)        
      BP cut off (deg C)  
Vapor Pressure Estimations (25 deg C):   OD 226.85  
 (Using BP: 365.20 deg C (exp database))        
 (MP not used for liquids)     MP cut off  
   VP: 2.17E-005 mm Hg (Antoine Method)   ID 350 deg C  
     : 0.0029 Pa (Antoine Method)        
   VP: 5.74E-005 mm Hg (Modified Grain Method)        
     : 0.00765 Pa (Modified Grain Method)        
   VP: 0.000115 mm Hg (Mackay Method)        
     : 0.0154 Pa (Mackay Method)        
 Selected VP: 5.74E-005 mm Hg (Modified Grain Method)     VP cut off  
            : 0.00765 Pa (Modified Grain Method)   ID 0.0001333 Pa  
         
         
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  21.98 |  21.98        
 Group | 12 | -CH2-            |  24.22 | 290.64        
 Group | 4 | =CH-             |  27.95 | 111.80        
 Group | 1 | -COOH (acid)     | 169.83 | 169.83        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 792.43        
RESULT- corr | BOILING POINT in deg Kelvin | 662.35        
            | BOILING POINT in deg C      | 389.19        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 1 | -CH3             |  -5.10 |  -5.10        
 Group | 12 | -CH2-            |  11.27 | 135.24        
 Group | 4 | =CH-             |   8.73 |  34.92        
 Group | 1 | -COOH (acid)     | 155.50 | 155.50        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 443.06        
            | MELTING POINT in deg C      | 169.90        
-------------------------------------------------------        
         
Experimental Database Structure Match: no data        
         
SMILES : CCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCC        
CHEM  :         
MOL FOR: C38 H77 N3 O5 S1      MW (Training set) MW (Validation)
MOL WT : 688.11   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 931.47 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 349.84 deg C (Adapted Joback Method)        
Melting Point: 349.84 deg C (Gold and Ogle Method)        
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)     BP cut off (deg C)  
 Selected MP: 349.84 deg C (Weighted Value)   OD 226.85  
         
Vapor Pressure Estimations (25 deg C):     MP cut off  
 (Using BP: 931.47 deg C (estimated))   ID 350 deg C  
 (Using MP: 349.84 deg C (estimated))        
   VP: 2.63E-048 mm Hg (Antoine Method)        
     : 0 Pa (Antoine Method)        
   VP: 1.45E-023 mm Hg (Modified Grain Method)        
     : 1.93E-021 Pa (Modified Grain Method)        
   VP: 7.9E-023 mm Hg (Mackay Method)        
     : 1.05E-020 Pa (Mackay Method)        
 Selected VP: 1.45E-023 mm Hg (Modified Grain Method)     VP cut off  
            : 1.93E-021 Pa (Modified Grain Method)   OD 0.0001333 Pa  
 Subcooled liquid VP: 7.43E-020 mm Hg (25 deg C, Mod-Grain method)        
                    : 9.91E-018 Pa (25 deg C, Mod-Grain method)        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 4 | -CH3             |  21.98 |  87.92        
 Group | 30 | -CH2-            |  24.22 | 726.60        
 Group | 2 | -CH2- (ring)     |  26.44 |  52.88        
 Group | 1 | =C<  (ring)     |  28.19 |  28.19        
 Group | 2 | -O- (nonring)    |  25.16 |  50.32        
 Group | 1 | -N=  (ring)     |  43.54 |  43.54        
 Group | 1 | -C(=O)NH-        | 225.09 | 225.09        
 Group | 1 | >S(=O)(=O)       | 171.58 | 171.58        
 Group | 1 | >N< (+5)         | 340.00 | 340.00        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 1924.30        
RESULT- corr | BOILING POINT in deg Kelvin | 1204.63        
            | BOILING POINT in deg C      | 931.47        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 4 | -CH3             |  -5.10 | -20.40        
 Group | 30 | -CH2-            |  11.27 | 338.10        
 Group | 2 | -CH2- (ring)     |   7.75 |  15.50        
 Group | 1 | =C<  (ring)     |  37.02 |  37.02        
 Group | 2 | -O- (nonring)    |  22.23 |  44.46        
 Group | 1 | -N=  (ring)     |  68.40 |  68.40        
 Group | 1 | -C(=O)NH-        | 225.00 | 225.00        
 Group | 1 | >S(=O)(=O)       | 150.00 | 150.00        
 Group | 1 | >N< (+5)         | 340.00 | 340.00        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 1320.58        
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00        
            | MELTING POINT in deg C      | 349.84        
-------------------------------------------------------        
         
         
         
Experimental Database Structure Match: no data        
         
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCC=CCCCCCCCC        
                 
CHEM  :      MW (Training set) MW (Validation)
MOL FOR: C42 H81 N3 O5 S1    ID 16.04 943.17
MOL WT : 740.19        
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 985.04 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 349.84 deg C (Adapted Joback Method)        
Melting Point: 349.84 deg C (Gold and Ogle Method)        
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)     BP cut off (deg C)  
 Selected MP: 349.84 deg C (Weighted Value)   OD 226.85  
         
Vapor Pressure Estimations (25 deg C):     MP cut off  
 (Using BP: 985.04 deg C (estimated))   ID 350 deg C  
 (Using MP: 349.84 deg C (estimated))        
   VP: 8.99E-058 mm Hg (Antoine Method)        
     : 0 Pa (Antoine Method)        
   VP: 4.51E-025 mm Hg (Modified Grain Method)        
     : 6.01E-023 Pa (Modified Grain Method)        
   VP: 2.33E-024 mm Hg (Mackay Method)        
     : 3.11E-022 Pa (Mackay Method)     VP cut off  
 Selected VP: 4.51E-025 mm Hg (Modified Grain Method)   OD 0.0001333 Pa  
            : 6.01E-023 Pa (Modified Grain Method)        
 Subcooled liquid VP: 2.31E-021 mm Hg (25 deg C, Mod-Grain method)        
                    : 3.08E-019 Pa (25 deg C, Mod-Grain method)        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 4 | -CH3             |  21.98 |  87.92        
 Group | 30 | -CH2-            |  24.22 | 726.60        
 Group | 4 | =CH-             |  27.95 | 111.80        
 Group | 2 | -CH2- (ring)     |  26.44 |  52.88        
 Group | 1 | =C<  (ring)     |  28.19 |  28.19        
 Group | 2 | -O- (nonring)    |  25.16 |  50.32        
 Group | 1 | -N=  (ring)     |  43.54 |  43.54        
 Group | 1 | -C(=O)NH-        | 225.09 | 225.09        
 Group | 1 | >S(=O)(=O)       | 171.58 | 171.58        
 Group | 1 | >N< (+5)         | 340.00 | 340.00        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 2036.10        
RESULT- corr | BOILING POINT in deg Kelvin | 1258.20        
            | BOILING POINT in deg C      | 985.04        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 4 | -CH3             |  -5.10 | -20.40        
 Group | 30 | -CH2-            |  11.27 | 338.10        
 Group | 4 | =CH-             |   8.73 |  34.92        
 Group | 2 | -CH2- (ring)     |   7.75 |  15.50        
 Group | 1 | =C<  (ring)     |  37.02 |  37.02        
 Group | 2 | -O- (nonring)    |  22.23 |  44.46        
 Group | 1 | -N=  (ring)     |  68.40 |  68.40        
 Group | 1 | -C(=O)NH-        | 225.00 | 225.00        
 Group | 1 | >S(=O)(=O)       | 150.00 | 150.00        
 Group | 1 | >N< (+5)         | 340.00 | 340.00        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 1355.50        
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00        
            | MELTING POINT in deg C      | 349.84        
-------------------------------------------------------        
-------------------------------------------------------        
Experimental Database Structure Match: no data        
         
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCC=CCC=CCCC        
        CC        
CHEM  :         
MOL FOR: C42 H77 N3 O5 S1      MW (Training set) MW (Validation)
MOL WT : 736.16   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 992.18 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 349.84 deg C (Adapted Joback Method)        
Melting Point: 349.84 deg C (Gold and Ogle Method)        
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)        
 Selected MP: 349.84 deg C (Weighted Value)     BP cut off (deg C)  
    OD 226.85  
Vapor Pressure Estimations (25 deg C):        
 (Using BP: 992.18 deg C (estimated))     MP cut off  
 (Using MP: 349.84 deg C (estimated))   ID 350 deg C  
   VP: 3.14E-059 mm Hg (Antoine Method)        
     : 0 Pa (Antoine Method)        
   VP: 2.83E-025 mm Hg (Modified Grain Method)        
     : 3.77E-023 Pa (Modified Grain Method)        
   VP: 1.45E-024 mm Hg (Mackay Method)        
     : 1.94E-022 Pa (Mackay Method)        
 Selected VP: 2.83E-025 mm Hg (Modified Grain Method)   VP cut off    
            : 3.77E-023 Pa (Modified Grain Method) OD 0.0001333 Pa    
 Subcooled liquid VP: 1.45E-021 mm Hg (25 deg C, Mod-Grain method)        
                    : 1.93E-019 Pa (25 deg C, Mod-Grain method)        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 4 | -CH3             |  21.98 |  87.92        
 Group | 26 | -CH2-            |  24.22 | 629.72        
 Group | 8 | =CH-             |  27.95 | 223.60        
 Group | 2 | -CH2- (ring)     |  26.44 |  52.88        
 Group | 1 | =C<  (ring)     |  28.19 |  28.19        
 Group | 2 | -O- (nonring)    |  25.16 |  50.32        
 Group | 1 | -N=  (ring)     |  43.54 |  43.54        
 Group | 1 | -C(=O)NH-        | 225.09 | 225.09        
 Group | 1 | >S(=O)(=O)       | 171.58 | 171.58        
 Group | 1 | >N< (+5)         | 340.00 | 340.00        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 2051.02        
RESULT- corr | BOILING POINT in deg Kelvin | 1265.34        
            | BOILING POINT in deg C      | 992.18        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 4 | -CH3             |  -5.10 | -20.40        
 Group | 26 | -CH2-            |  11.27 | 293.02        
 Group | 8 | =CH-             |   8.73 |  69.84        
 Group | 2 | -CH2- (ring)     |   7.75 |  15.50        
 Group | 1 | =C<  (ring)     |  37.02 |  37.02        
 Group | 2 | -O- (nonring)    |  22.23 |  44.46        
 Group | 1 | -N=  (ring)     |  68.40 |  68.40        
 Group | 1 | -C(=O)NH-        | 225.00 | 225.00        
 Group | 1 | >S(=O)(=O)       | 150.00 | 150.00        
 Group | 1 | >N< (+5)         | 340.00 | 340.00        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 1345.34        
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00        
            | MELTING POINT in deg C      | 349.84        
-------------------------------------------------------        
Experimental Database Structure Match: no data        
         
SMILES : CCCCCCCCCCCCCCCC1=NCCN1CCN(CC(O)CO)C(=O)CCCCCCCC=CCCCCCCCC        
CHEM  :         
MOL FOR: C41 H79 N3 O3      MW (Training set) MW (Validation)
MOL WT : 662.11   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 754.15 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 349.84 deg C (Adapted Joback Method)        
Melting Point: 326.68 deg C (Gold and Ogle Method)        
Mean Melt Pt : 338.26 deg C (Joback; Gold,Ogle Methods)        
 Selected MP: 331.32 deg C (Weighted Value)     BP cut off (deg C)  
    OD 226.85  
Vapor Pressure Estimations (25 deg C):        
 (Using BP: 754.15 deg C (estimated))     MP cut off  
 (Using MP: 331.32 deg C (estimated))   ID 350 deg C  
   VP: 5.43E-035 mm Hg (Antoine Method)        
     : 7.24E-033 Pa (Antoine Method)        
   VP: 8.58E-023 mm Hg (Modified Grain Method)        
     : 1.14E-020 Pa (Modified Grain Method)        
   VP: 1.08E-017 mm Hg (Mackay Method)        
     : 1.43E-015 Pa (Mackay Method)        
 Selected VP: 8.58E-023 mm Hg (Modified Grain Method)     VP cut off  
            : 1.14E-020 Pa (Modified Grain Method)   OD 0.0001333 Pa  
 Subcooled liquid VP: 2.53E-019 mm Hg (25 deg C, Mod-Grain method)        
                    : 3.37E-017 Pa (25 deg C, Mod-Grain method)        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 2 | -CH3             |  21.98 |  43.96        
 Group | 32 | -CH2-            |  24.22 | 775.04        
 Group | 1 | >CH-             |  11.86 |  11.86        
 Group | 2 | =CH-             |  27.95 |  55.90        
 Group | 2 | -CH2- (ring)     |  26.44 |  52.88        
 Group | 1 | =C<  (ring)     |  28.19 |  28.19        
 Group | 1 | -N=  (ring)     |  43.54 |  43.54        
 Group | 1 | -OH (primary)    |  88.46 |  88.46        
 Group | 1 | -OH (secondary)  |  80.63 |  80.63        
 Group | 1 | -C(=O)N<         | 142.77 | 142.77        
 Group | 1 | >N- (ring)       |  32.77 |  32.77        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 1554.18        
RESULT- corr | BOILING POINT in deg Kelvin | 1027.31        
            | BOILING POINT in deg C      | 754.15        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 2 | -CH3             |  -5.10 | -10.20        
 Group | 32 | -CH2-            |  11.27 | 360.64        
 Group | 1 | >CH-             |  12.64 |  12.64        
 Group | 2 | =CH-             |   8.73 |  17.46        
 Group | 2 | -CH2- (ring)     |   7.75 |  15.50        
 Group | 1 | =C<  (ring)     |  37.02 |  37.02        
 Group | 1 | -N=  (ring)     |  68.40 |  68.40        
 Group | 1 | -OH (primary)    |  44.45 |  44.45        
 Group | 1 | -OH (secondary)  |  44.45 |  44.45        
 Group | 1 | -C(=O)N<         | 142.00 | 142.00        
 Group | 1 | >N- (ring)       |  85.00 |  85.00        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 939.86        
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00        
            | MELTING POINT in deg C      | 349.84        
-------------------------------------------------------        
         
SMILES : CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCC=CCCCCCCCC        
CHEM  :         
MOL FOR: C38 H75 N3 O2      MW (Training set) MW (Validation)
MOL WT : 606.04   ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------        
         
         
Boiling Point: 761.03 deg C (Adapted Stein and Brown Method)        
         
Melting Point: 349.84 deg C (Adapted Joback Method)        
Melting Point: 330.70 deg C (Gold and Ogle Method)        
Mean Melt Pt : 340.27 deg C (Joback; Gold,Ogle Methods)        
 Selected MP: 334.53 deg C (Weighted Value)     BP cut off (deg C)  
    OD 226.85  
Vapor Pressure Estimations (25 deg C):        
 (Using BP: 761.03 deg C (estimated))     MP cut off  
 (Using MP: 334.53 deg C (estimated))   ID 350 deg C  
   VP: 9.3E-029 mm Hg (Antoine Method)        
     : 1.24E-026 Pa (Antoine Method)        
   VP: 1.16E-018 mm Hg (Modified Grain Method)        
     : 1.55E-016 Pa (Modified Grain Method)        
   VP: 6.48E-018 mm Hg (Mackay Method)        
     : 8.64E-016 Pa (Mackay Method)        
 Selected VP: 1.16E-018 mm Hg (Modified Grain Method)     VP cut off  
            : 1.55E-016 Pa (Modified Grain Method)   OD 0.0001333 Pa  
 Subcooled liquid VP: 3.77E-015 mm Hg (25 deg C, Mod-Grain method)        
                    : 5.03E-013 Pa (25 deg C, Mod-Grain method)        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 2 | -CH3             |  21.98 |  43.96        
 Group | 32 | -CH2-            |  24.22 | 775.04        
 Group | 2 | =CH-             |  27.95 |  55.90        
 Group | 1 | >NH (nonring)    |  45.28 |  45.28        
 Group | 2 | -C(=O)NH-        | 225.09 | 450.18        
  *  |    | Equation Constant |         | 198.18        
=============+====================+==========+=========        
RESULT-uncorr| BOILING POINT in deg Kelvin | 1568.54        
RESULT- corr | BOILING POINT in deg Kelvin | 1034.19        
            | BOILING POINT in deg C      | 761.03        
-------------------------------------------------------        
         
-------+-----+--------------------+----------+---------        
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE          
-------+-----+--------------------+----------+---------        
 Group | 2 | -CH3             |  -5.10 | -10.20        
 Group | 32 | -CH2-            |  11.27 | 360.64        
 Group | 2 | =CH-             |   8.73 |  17.46        
 Group | 1 | >NH (nonring)    |  52.66 |  52.66        
 Group | 2 | -C(=O)NH-        | 225.00 | 450.00        
  *  |    | Equation Constant |         | 122.50        
=============+====================+==========+=========        
  RESULT   | MELTING POINT in deg Kelvin | 993.06        
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00        
            | MELTING POINT in deg C      | 349.84        
-------------------------------------------------------        
Conclusions:
Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the test substance was calculated to be 1.30E-03 Pa.
Executive summary:

The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.43 program of EPI Suite v4.11. Since the test substance is a UVCB, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimations. The estimated vapour pressure values for the individual constituents ranged from 3.77E-23 to 7.65E-03 Pa, leading to a weighted average value of 1.30E-03 Pa for the overall test substance (US EPA, 2018); therefore indicating low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 'Overall remarks, attachments' for applicability domain.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Deviations:
not applicable
Principles of method if other than guideline:
Since the test substance is a UVCB, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
Key result
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: Weighted average vapour pressure estimation using T.E.S.T. v4.2.1

QSAR TEST results

Chemical names SMILES Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) VP TEST (Pa) VP TEST*xi Mean absolute error for Similarity coefficient ≥ 0.5, External set (0.82) and training ste (0.72) Domain evaluation
Glyceryl monoester C16 CCCCCCCCCCCCCCCC(=O)OCC(O)CO 0.069569 8.05E-06 5.60E-07 0.71 and 0.97 ID - External set, OD- training set
hexadecanoic acid CCCCCCCCCCCCCCCC(O)=O 0.089667 7.20E-06 6.46E-07 0.77 and 0.95 ID - External set, OD- training set
Glyceryl monoester C18:1 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO 0.058626 6.48E-06 3.80E-07 0.72 and 1.12 ID - External set, OD- training set
Oleic acid (C18:1) CCCCCCCCC=CCCCCCCCC(O)=O 0.074001 5.64E-05 4.17E-06 0.71 and 0.74 ID - External set, OD- training set
Glyceryl monoester C18:2 CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO 0.014740 2.20E-04 3.24E-06 0.87 and 1.21 OD- External set, training set
(9Z,12Z)-octadeca-9,12-dienoic acid CCCCCC=CCC=CCCCCCCCC(O)=O 0.018633 1.16E-04 2.16E-06 0.61 and 0.92 ID - External set, OD- training set
Fatty quaternized imidazolines C16/C16 COS([O])(=O)=OCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)CCN=C1CCCCCCCCCCCCCCC 0.298770 1.53E-06 4.58E-07 1.32 nad 0.95 OD- External set, training set
Fatty quaternized imidazolines C18:1/C18:1 COS([O])(=O)=OCCCCCCCCC=CCCCCCCCC(=O)NCC[N]1(C)CCN=C1CCCCCCCC=CCCCCCCCC 0.252500 6.48E-08 1.64E-08 1.32 and 1.05 OD- External set, training set
Fatty quaternized imidazolines C18:2/C18:2 COS([O])(=O)=OCCCCCC=CCC=CCCCCCCCC(=O)NCC[N]1(C)CCN=C1CCCCCCCC=CCC=CCCCCC 0.063471 1.53E-06 9.73E-08 1.32 and 0.86 OD- External set, training set
Glycerated imidazolines of combinations of C16:0 and C18:1 CCCCCCCCCCCCCCCC1=NCCN1CCN(CC(O)CO)C(=O)CCCCCCCC=CCCCCCCCC 0.041255 6.48E-08 2.67E-09 1.42 and 1.17 OD- External set, training set
Diamidoamine intermediates of combinations of C16:0, C18:1, and C18:2 CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCC=CCCCCCCCC 0.018767 1.93E-09 3.63E-11 1.37 and 1.03 OD- External set, training set
    1.0000000   1.17E-05    

MAE (mean absolute error), OD - Out domain, ID - In domain

For detailed results, kindly refer the attached background material section.

Conclusions:
Using the Nearest neighbor method of the T.E.S.T. v4.2.1 program, the vapour pressure of the test substance was calculated to be 1.17E-05 Pa.
Executive summary:

The vapour pressure (VP) value for the test substance was estimated using the Nearest neighbor method of the T.E.S.T. v4.2.1 program. Since the test substance is a UVCB, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimations. The estimated vapour pressure of the individual constituents were found to range from 1.93E-09 to 2.20E-04 leading to a weighted average value of 1.17E-05 Pa (US EPA, 2018); therefore indicating low volatility (ECHA R.7c, 2017). However, the confidence in the prediction is considered to be low, as the mean absolute error (MAE) values for similar chemicals (≥0.5) were determined to be higher ( i.e., 0.61 to 1.37 and 0.86 to 1.21) in comparison to the MAE values for external and training data set (i.e. 0.82 and 0.72). Therefore, the vapour pressure predictions for the test substance are considered to be reliable with restrictions, as they do not completely fall within the applicability domain.

Description of key information

The vapour pressure of the test substance was determined using the static method according to EU Method A.4 (Chilworth, 2017) as well using QSAR models, EPI Suite and TEST (US EPA, 2018).

Key value for chemical safety assessment

Vapour pressure:
11 Pa
at the temperature of:
20 °C

Additional information

- Experimental VP = 7 - 11 Pa at 20 °C (static method); suspected to be influenced by trapped impurities.

- Weighted average QSAR based VP = 1.30E-03 Pa at 25°C (using EPI Suite v.4.11) and 1.17E-05 Pa at 25°C (T.E.S.T. v4.2.1). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Overall, based on the above information, the test substance, ' di-C16 and C18 -unsatd. AAEMIM-MS' can be considered to have low volatility. However, the higher VP value of 11 Pa has been considered further for hazard assessment, as a conservative approach.