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Physical & Chemical properties

Vapour pressure

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Reference
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 an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain and QPRF.
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 with similar constituents varying mainly in carbon chain lengths, 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:
< 0 Pa
Remarks on result:
other: 5E-10 (Weighted average vapour pressure estimation using MPBPWIN v.1.44)

QSAR Prediction results

Chemical constituents

SMILES

Adjusted composition for QSAR

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

VP (Modified Grain method, Pa at 25˚C from Episuite)

VP (Pa at 25˚C from Episuite) * xi

Domain evaluation

Dipentaerythritol hexaacrylate (DPHA)

C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

30

0.338686605

1.45E-09

4.91E-10

ID - MW and MP
OD - BP and VP

Michaël addition of acrylic acid on dipentaerythritol hexaacrylate (DPHA-(AA)n)

C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCOC(=O)C=C

9

0.090351165

1.11E-11

1.00E-12

ID - MW and MP
OD - BP and VP

Dipentaerythritol pentaacrylate (DPPA)

O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C

21

0.261512596

2.32E-11

6.07E-12

ID - MW and MP
OD - BP and VP

Michaël addition of acrylic acid on dipentaerythritol pentaacrylate (DPPA-AA)

O=C(OCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C

4

0.043794375

8.60E-14

3.77E-15

ID - MW and MP
OD - BP and VP

Tripentaerythritol octaacrylate (TPOA)

C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C

0.5

0.00405302

1.66E-15

6.73E-18

ID - MW and MP
OD - BP and VP

Michaël addition of acrylic acid on tripentaerythritol octaacrylate (TPOA-AA)

C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C

7.5

0.055804121

1.57E-17

8.76E-19

ID - MW and MP
OD - BP and VP

Dipentaerythritol tetraacrylate (DPTTA)

O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CO)CO

5

0.069418744

2.51E-11

1.74E-12

ID - MW and MP
OD - BP and VP

Michaël adduct of acrylic acid on dipentaerythritol tetraacrylate (DPTTA-AA)

O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)CCOC(=O)C=C)(COC(=O)C=C)CO)CO

1.5

0.01805912

9.96E-14

1.80E-15

ID - MW and MP
OD - BP and VP

Sum of several dimers corresponding to Michaël addition of OH function from dipentaerythritol pentaacrylate (DPPA) with acrylic double bonds from e.g. DPPA, DPHA, DPPA-AA, DPHA-AA and DPTA

C=CC(=O)OCC(COCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C

20

0.118320253

1.64E-22

1.94E-23

ID - MP
OD - MW, BP and VP

Other constituents

-

1.5

-

-

-

-

 

 

 

5.00E-10

 

As per the EPISuite help manual for MPBPWIN, the complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible. However, the current applicability of the MPBPWIN methodology can be best described by its accuracy in predicting vapor pressure, which is based on the boiling point and melting point data apart from MW. Therefore, for the current domain evaluation, a Molecular weight (Training and validation dataset): 16.04 - 943.17 g/mol; Boiling point cut off (deg C): 226.85 deg C; Melting point cut off (deg C): 350 deg C; Vapour pressure cut off (Pa): 0.0001333 Pa have been used.


ID - In Domain, OD - Out Domain

BP - Boiling Point, MP - Melting Point, VP - Vapour pressure, MW - Molecular weight

VP - QSAR predictions
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O      
        )C=C      
CHEM  :       
MOL FOR: C28 H34 O13    MW   
MOL WT : 578.58 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 551.18 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 272.65 deg C (Adapted Joback Method)      
Melting Point: 208.17 deg C (Gold and Ogle Method)      
Mean Melt Pt : 240.41 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 221.07 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 551.18 deg C (estimated))      
 (Using MP: 221.07 deg C (estimated))      
   VP: 2.03E-014 mm Hg (Antoine Method)      
     : 2.71E-012 Pa (Antoine Method)      
   VP: 1.09E-011 mm Hg (Modified Grain Method)      
     : 1.45E-009 Pa (Modified Grain Method)      
   VP: 3.32E-011 mm Hg (Mackay Method)      
     : 4.43E-009 Pa (Mackay Method)      
 Selected VP: 1.09E-011 mm Hg (Modified Grain Method)   VP cut off  
            : 1.45E-009 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 1.36E-009 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.81E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 8 | -CH2-            |  24.22 | 193.76      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 6 | =CH2             |  16.44 |  98.64      
 Group | 6 | =CH-             |  27.95 | 167.70      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 6 | -COO- (ester)    |  78.85 | 473.10      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1130.54      
RESULT- corr | BOILING POINT in deg Kelvin | 824.34      
            | BOILING POINT in deg C      | 551.18      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 8 | -CH2-            |  11.27 |  90.16      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 6 | =CH2             |  -4.32 | -25.92      
 Group | 6 | =CH-             |   8.73 |  52.38      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 6 | -COO- (ester)    |  53.60 | 321.60      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 545.81      
            | MELTING POINT in deg C      | 272.65      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O      
        )CCOC(=O)C=C      
CHEM  :       
MOL FOR: C31 H38 O15    MW   
MOL WT : 650.64 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 612.17 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 348.79 deg C (Adapted Joback Method)      
Melting Point: 243.78 deg C (Gold and Ogle Method)      
Mean Melt Pt : 296.29 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 264.78 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 612.17 deg C (estimated))      
 (Using MP: 264.78 deg C (estimated))      
   VP: 5.65E-018 mm Hg (Antoine Method)      
     : 7.54E-016 Pa (Antoine Method)      
   VP: 8.34E-014 mm Hg (Modified Grain Method)      
     : 1.11E-011 Pa (Modified Grain Method)      
   VP: 3.18E-013 mm Hg (Mackay Method)      
     : 4.24E-011 Pa (Mackay Method)      
 Selected VP: 8.34E-014 mm Hg (Modified Grain Method)   VP cut off  
            : 1.11E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 3.55E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 4.73E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 6 | =CH2             |  16.44 |  98.64      
 Group | 6 | =CH-             |  27.95 | 167.70      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 7 | -COO- (ester)    |  78.85 | 551.95      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1257.83      
RESULT- corr | BOILING POINT in deg Kelvin | 885.33      
            | BOILING POINT in deg C      | 612.17      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 6 | =CH2             |  -4.32 | -25.92      
 Group | 6 | =CH-             |   8.73 |  52.38      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 7 | -COO- (ester)    |  53.60 | 375.20      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 621.95      
            | MELTING POINT in deg C      | 348.79      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C      
CHEM  :       
MOL FOR: C25 H32 O12    MW   
MOL WT : 524.53 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 534.52 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 259.09 deg C (Adapted Joback Method)      
Melting Point: 198.44 deg C (Gold and Ogle Method)      
Mean Melt Pt : 228.77 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 210.57 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 534.52 deg C (estimated))      
 (Using MP: 210.57 deg C (estimated))      
   VP: 2.15E-016 mm Hg (Antoine Method)      
     : 2.87E-014 Pa (Antoine Method)      
   VP: 1.74E-013 mm Hg (Modified Grain Method)      
     : 2.32E-011 Pa (Modified Grain Method)      
   VP: 1.13E-010 mm Hg (Mackay Method)      
     : 1.51E-008 Pa (Mackay Method)      
 Selected VP: 1.74E-013 mm Hg (Modified Grain Method)   VP cut off  
            : 2.32E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 1.63E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.17E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 8 | -CH2-            |  24.22 | 193.76      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 5 | =CH2             |  16.44 |  82.20      
 Group | 5 | =CH-             |  27.95 | 139.75      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1095.76      
RESULT- corr | BOILING POINT in deg Kelvin | 807.68      
            | BOILING POINT in deg C      | 534.52      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 8 | -CH2-            |  11.27 |  90.16      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 5 | =CH2             |  -4.32 | -21.60      
 Group | 5 | =CH-             |   8.73 |  43.65      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 532.25      
            | MELTING POINT in deg C      | 259.09      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : O=C(OCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C      
        )C=C      
CHEM  :       
MOL FOR: C28 H36 O14    MW   
MOL WT : 596.59 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 595.50 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 335.23 deg C (Adapted Joback Method)      
Melting Point: 234.05 deg C (Gold and Ogle Method)      
Mean Melt Pt : 284.64 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 254.29 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 595.50 deg C (estimated))      
 (Using MP: 254.29 deg C (estimated))      
   VP: 2.02E-020 mm Hg (Antoine Method)      
     : 2.69E-018 Pa (Antoine Method)      
   VP: 6.45E-016 mm Hg (Modified Grain Method)      
     : 8.6E-014 Pa (Modified Grain Method)      
   VP: 1.1E-012 mm Hg (Mackay Method)      
     : 1.47E-010 Pa (Mackay Method)      
 Selected VP: 6.45E-016 mm Hg (Modified Grain Method)   VP cut off  
            : 8.6E-014 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 2.04E-013 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.71E-011 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 5 | =CH2             |  16.44 |  82.20      
 Group | 5 | =CH-             |  27.95 | 139.75      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 6 | -COO- (ester)    |  78.85 | 473.10      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1223.05      
RESULT- corr | BOILING POINT in deg Kelvin | 868.66      
            | BOILING POINT in deg C      | 595.50      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 5 | =CH2             |  -4.32 | -21.60      
 Group | 5 | =CH-             |   8.73 |  43.65      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 6 | -COO- (ester)    |  53.60 | 321.60      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 608.39      
            | MELTING POINT in deg C      | 335.23      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(      
        COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C39 H48 O18    MW   
MOL WT : 804.81 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 729.90 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 312.52 deg C (Gold and Ogle Method)      
Mean Melt Pt : 331.18 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 319.99 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 729.90 deg C (estimated))      
 (Using MP: 319.99 deg C (estimated))      
   VP: 4E-026 mm Hg (Antoine Method)      
     : 5.33E-024 Pa (Antoine Method)      
   VP: 1.24E-017 mm Hg (Modified Grain Method)      
     : 1.66E-015 Pa (Modified Grain Method)      
   VP: 6.39E-017 mm Hg (Mackay Method)      
     : 8.52E-015 Pa (Mackay Method)      
 Selected VP: 1.24E-017 mm Hg (Modified Grain Method)   VP cut off  
            : 1.66E-015 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 2.62E-014 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.5E-012 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 12 | -CH2-            |  24.22 | 290.64      
 Group | 3 | >C<              |   4.50 |  13.50      
 Group | 8 | =CH2             |  16.44 | 131.52      
 Group | 8 | =CH-             |  27.95 | 223.60      
 Group | 2 | -O- (nonring)    |  25.16 |  50.32      
 Group | 8 | -COO- (ester)    |  78.85 | 630.80      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1503.56      
RESULT- corr | BOILING POINT in deg Kelvin | 1003.06      
            | BOILING POINT in deg C      | 729.90      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 12 | -CH2-            |  11.27 | 135.24      
 Group | 3 | >C<              |  46.43 | 139.29      
 Group | 8 | =CH2             |  -4.32 | -34.56      
 Group | 8 | =CH-             |   8.73 |  69.84      
 Group | 2 | -O- (nonring)    |  22.23 |  44.46      
 Group | 8 | -COO- (ester)    |  53.60 | 428.80      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 775.57      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(      
        COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C42 H52 O20    MW   
MOL WT : 876.87 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 790.88 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 348.13 deg C (Gold and Ogle Method)      
Mean Melt Pt : 348.99 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 348.47 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 790.88 deg C (estimated))      
 (Using MP: 348.47 deg C (estimated))      
   VP: 1.59E-031 mm Hg (Antoine Method)      
     : 2.11E-029 Pa (Antoine Method)      
   VP: 1.18E-019 mm Hg (Modified Grain Method)      
     : 1.57E-017 Pa (Modified Grain Method)      
   VP: 7.12E-019 mm Hg (Mackay Method)      
     : 9.49E-017 Pa (Mackay Method)      
 Selected VP: 1.18E-019 mm Hg (Modified Grain Method)   VP cut off  
            : 1.57E-017 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 5.8E-016 mm Hg (25 deg C, Mod-Grain method)      
                    : 7.73E-014 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 14 | -CH2-            |  24.22 | 339.08      
 Group | 3 | >C<              |   4.50 |  13.50      
 Group | 8 | =CH2             |  16.44 | 131.52      
 Group | 8 | =CH-             |  27.95 | 223.60      
 Group | 2 | -O- (nonring)    |  25.16 |  50.32      
 Group | 9 | -COO- (ester)    |  78.85 | 709.65      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1630.85      
RESULT- corr | BOILING POINT in deg Kelvin | 1064.04      
            | BOILING POINT in deg C      | 790.88      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 14 | -CH2-            |  11.27 | 157.78      
 Group | 3 | >C<              |  46.43 | 139.29      
 Group | 8 | =CH2             |  -4.32 | -34.56      
 Group | 8 | =CH-             |   8.73 |  69.84      
 Group | 2 | -O- (nonring)    |  22.23 |  44.46      
 Group | 9 | -COO- (ester)    |  53.60 | 482.40      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 851.71      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CO)CO      
CHEM  :       
MOL FOR: C22 H30 O11    MW   
MOL WT : 470.48 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 517.86 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 245.53 deg C (Adapted Joback Method)      
Melting Point: 188.71 deg C (Gold and Ogle Method)      
Mean Melt Pt : 217.12 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 207.65 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 517.86 deg C (estimated))      
 (Using MP: 207.65 deg C (estimated))      
   VP: 4.2E-016 mm Hg (Antoine Method)      
     : 5.6E-014 Pa (Antoine Method)      
   VP: 1.88E-013 mm Hg (Modified Grain Method)      
     : 2.51E-011 Pa (Modified Grain Method)      
   VP: 3.21E-010 mm Hg (Mackay Method)      
     : 4.28E-008 Pa (Mackay Method)      
 Selected VP: 1.88E-013 mm Hg (Modified Grain Method)   VP cut off  
            : 2.51E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 1.62E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.16E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 8 | -CH2-            |  24.22 | 193.76      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 4 | -COO- (ester)    |  78.85 | 315.40      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1060.98      
RESULT- corr | BOILING POINT in deg Kelvin | 791.02      
            | BOILING POINT in deg C      | 517.86      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 8 | -CH2-            |  11.27 |  90.16      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 4 | -COO- (ester)    |  53.60 | 214.40      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 518.69      
            | MELTING POINT in deg C      | 245.53      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)CCOC(=O)C=C)(COC(=O)C=C)CO)CO      
CHEM  :       
MOL FOR: C25 H34 O13    MW   
MOL WT : 542.54 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 578.84 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 321.67 deg C (Adapted Joback Method)      
Melting Point: 224.32 deg C (Gold and Ogle Method)      
Mean Melt Pt : 273.00 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 243.79 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 578.84 deg C (estimated))      
 (Using MP: 243.79 deg C (estimated))      
   VP: 4.99E-020 mm Hg (Antoine Method)      
     : 6.65E-018 Pa (Antoine Method)      
   VP: 7.47E-016 mm Hg (Modified Grain Method)      
     : 9.96E-014 Pa (Modified Grain Method)      
   VP: 3.81E-012 mm Hg (Mackay Method)      
     : 5.08E-010 Pa (Mackay Method)      
 Selected VP: 7.47E-016 mm Hg (Modified Grain Method)   VP cut off  
            : 9.96E-014 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 1.75E-013 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.34E-011 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1188.27      
RESULT- corr | BOILING POINT in deg Kelvin | 852.00      
            | BOILING POINT in deg C      | 578.84      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 594.83      
            | MELTING POINT in deg C      | 321.67      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(      
        =O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C53 H66 O25    MW   
MOL WT : 1103.10 OD 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 969.59 deg C (Adapted Stein and Brown Method) OD 226.85  
       
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)   MP cut off  
 Selected MP: 349.84 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 969.59 deg C (estimated))      
 (Using MP: 349.84 deg C (estimated))      
   VP: 8.54E-055 mm Hg (Antoine Method)      
     : 0 Pa (Antoine Method)      
   VP: 1.23E-024 mm Hg (Modified Grain Method)      
     : 1.64E-022 Pa (Modified Grain Method)      
   VP: 6.46E-024 mm Hg (Mackay Method)      
     : 8.61E-022 Pa (Mackay Method)      
 Selected VP: 1.23E-024 mm Hg (Modified Grain Method)   VP cut off  
            : 1.64E-022 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 6.3E-021 mm Hg (25 deg C, Mod-Grain method)      
                    : 8.4E-019 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 18 | -CH2-            |  24.22 | 435.96      
 Group | 4 | >C<              |   4.50 |  18.00      
 Group | 10 | =CH2             |  16.44 | 164.40      
 Group | 10 | =CH-             |  27.95 | 279.50      
 Group | 3 | -O- (nonring)    |  25.16 |  75.48      
 Group | 11 | -COO- (ester)    |  78.85 | 867.35      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 2003.87      
RESULT- corr | BOILING POINT in deg Kelvin | 1242.75      
            | BOILING POINT in deg C      | 969.59      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 18 | -CH2-            |  11.27 | 202.86      
 Group | 4 | >C<              |  46.43 | 185.72      
 Group | 10 | =CH2             |  -4.32 | -43.20      
 Group | 10 | =CH-             |   8.73 |  87.30      
 Group | 3 | -O- (nonring)    |  22.23 |  66.69      
 Group | 11 | -COO- (ester)    |  53.60 | 589.60      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 1081.47      
 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 v1.44 program (EPI Suite v4.11), the generic cut-off value of <1.33E-4 Pa has been considered as vapour pressure of the test substance.
Executive summary:

The vapour pressure (VP) of the test substance was estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, 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 estimation for the individual constituents. The vapour pressure range for the constituents were from 1.45E-9 to 1.64E-22 Pa and the weighted average vapour pressure value of the test substance was 5E-10 Pa (US EPA, 2020). Based on calculated value, the test substance is considered as having low volatility property (ECHA, 2017). As the test substance is a UVCB, individual experimental BP values are not available to be used in order to reduce the uncertainty. However, the uncertainty in the VP estimations, which relates to higher chances of error introduction for very low VP estimations below a cut-off, could be overcome by simplifying and presenting these VP estimates generically as less than cut-off (i.e., <1.3E-4 Pa) instead of the original estimates. This does not impact the interpretation of the VP values as in both cases the estimated VP values indicate low volatility potential. Using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the generic cut-off value of <1.33E-4 Pa has been considered as vapour pressure of the test substance. The estimates for the major constituents are reliable with restrictions, and not completely fall within of the applicability domain.

Description of key information

The vapour pressure of the test substance was estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11) (US EPA, 2020).

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

The vapour pressure (VP) of the test substance was estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, 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. The vapour pressure range for the constituents were from 1.45E-9 to 1.64E-22 Pa and the weighted average vapour pressure value of the test substance was 5E-10 Pa (US EPA, 2020). Based on calculated value, the test substance is considered as having low volatility property (ECHA, 2017). As the test substance is a UVCB, individual experimental BP values are not available to be used in order to reduce the uncertainty. However, the uncertainty in the VP estimations, which relates to higher chances of error introduction for very low VP estimations below a cut-off (as per the MPBPWIN model estimation accuracy section)  could be overcome by simplifying and presenting these VP estimates generically as less than cut-off (i.e., <1.33E-4 Pa) instead of the original estimates. This does not impact the interpretation of the VP values as in both cases the estimated VP values indicate low volatility potential.