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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
Temp.:
ca. 25 °C
Vapour pressure:
< 0 Pa
Remarks on result:
other: indicating low volatility

QSAR Prediction results

Constituents/Carbon chain length

Adjusted conc for QSAR predictions

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Vapour pressure (Pa)
MPBPVP

VP x Xi (Pa)
MPBPVP

Domain evaluation

C8, C12

5.00

6.29E-02

1.00E-08

1.53E-12

ID - MW and MP
OD - BP and VP

C10, C12

5.00

5.80E-02

1.89E-09

2.66E-13

ID - MW and MP
OD - BP and VP

C12, C12

24.00

2.58E-01

3.53E-10

2.21E-13

ID - MW and MP
OD - BP and VP

C8, C14

4.00

4.64E-02

1.89E-09

2.13E-13

ID - MW and MP
OD - BP and VP

C10, C14

4.00

4.30E-02

3.53E-10

3.68E-14

ID - MW and MP
OD - BP and VP

C12, C14

15.00

1.50E-01

6.51E-11

2.37E-14

ID - MW and MP
OD - BP and VP

C14, C14

5.00

4.69E-02

1.19E-11

1.35E-15

ID - MW and MP
OD - BP and VP

C10, C16

3.00

3.00E-02

6.51E-11

4.74E-15

ID - MW and MP
OD - BP and VP

C12, C16

6.00

5.62E-02

1.19E-11

1.62E-15

ID - MW and MP
OD - BP and VP

C14, C16

5.00

4.41E-02

2.14E-12

2.29E-16

ID - MW and MP
OD - BP and VP

C10, C18

4.00

3.75E-02

1.19E-11

1.08E-15

ID - MW and MP
OD - BP and VP

C12, C18

6.00

5.29E-02

2.14E-12

2.74E-16

ID - MW and MP
OD - BP and VP

C14, C18

5.00

4.16E-02

3.81E-13

3.84E-17

ID - MW and MP
OD - BP and VP

C16, C18

3.00

2.36E-02

6.72E-14

3.85E-18

ID - MW and MP
OD - BP and VP

C18, C18

3.00

2.24E-02

1.17E-14

6.36E-19

ID - MW and MP
OD - BP and VP

C12, C18'

3.00

2.66E-02

1.64E-12

1.06E-16

ID - MW and MP
OD - BP and VP

 

 

 

 

2.30E-12

 

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 - Results
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCC      
CHEM  :       
MOL FOR: C22 H49 N1    MW   
MOL WT : 327.64 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 518.37 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 189.02 deg C (Gold and Ogle Method)      
Mean Melt Pt : 269.43 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 221.18 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 518.37 deg C (estimated))      
 (Using MP: 221.18 deg C (estimated))      
   VP: 5.67E-013 mm Hg (Antoine Method)      
     : 7.55E-011 Pa (Antoine Method)      
   VP: 7.5E-011 mm Hg (Modified Grain Method)      
     : 1E-008 Pa (Modified Grain Method)      
   VP: 2.29E-010 mm Hg (Mackay Method)      
     : 3.05E-008 Pa (Mackay Method)      
 Selected VP: 7.5E-011 mm Hg (Modified Grain Method)   VP cut off  
            : 1E-008 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 9.39E-009 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.25E-006 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 18 | -CH2-            |  24.22 | 435.96      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1062.06      
RESULT- corr | BOILING POINT in deg Kelvin | 791.53      
            | BOILING POINT in deg C      | 518.37      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 18 | -CH2-            |  11.27 | 202.86      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 644.96      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC      
CHEM  :       
MOL FOR: C24 H53 N1    MW   
MOL WT : 355.70 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 541.58 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 202.57 deg C (Gold and Ogle Method)      
Mean Melt Pt : 276.20 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 232.02 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 541.58 deg C (estimated))      
 (Using MP: 232.02 deg C (estimated))      
   VP: 4.09E-014 mm Hg (Antoine Method)      
     : 5.45E-012 Pa (Antoine Method)      
   VP: 1.42E-011 mm Hg (Modified Grain Method)      
     : 1.89E-009 Pa (Modified Grain Method)      
   VP: 4.57E-011 mm Hg (Mackay Method)      
     : 6.09E-009 Pa (Mackay Method)      
 Selected VP: 1.42E-011 mm Hg (Modified Grain Method)   VP cut off  
            : 1.89E-009 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 2.4E-009 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.19E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 20 | -CH2-            |  24.22 | 484.40      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1110.50      
RESULT- corr | BOILING POINT in deg Kelvin | 814.74      
            | BOILING POINT in deg C      | 541.58      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 20 | -CH2-            |  11.27 | 225.40      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 667.50      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC      
CHEM  :       
MOL FOR: C26 H57 N1    MW   
MOL WT : 383.75 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 564.79 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 216.12 deg C (Gold and Ogle Method)      
Mean Melt Pt : 282.98 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 242.86 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 564.79 deg C (estimated))      
 (Using MP: 242.86 deg C (estimated))      
   VP: 2.57E-015 mm Hg (Antoine Method)      
     : 3.43E-013 Pa (Antoine Method)      
   VP: 2.65E-012 mm Hg (Modified Grain Method)      
     : 3.53E-010 Pa (Modified Grain Method)      
   VP: 9.01E-012 mm Hg (Mackay Method)      
     : 1.2E-009 Pa (Mackay Method)      
 Selected VP: 2.65E-012 mm Hg (Modified Grain Method)   VP cut off  
            : 3.53E-010 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 6.06E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 8.07E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 22 | -CH2-            |  24.22 | 532.84      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1158.94      
RESULT- corr | BOILING POINT in deg Kelvin | 837.95      
            | BOILING POINT in deg C      | 564.79      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 22 | -CH2-            |  11.27 | 247.94      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 690.04      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCC      
CHEM  :       
MOL FOR: C24 H53 N1    MW   
MOL WT : 355.70 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 541.58 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 202.57 deg C (Gold and Ogle Method)      
Mean Melt Pt : 276.20 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 232.02 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 541.58 deg C (estimated))      
 (Using MP: 232.02 deg C (estimated))      
   VP: 4.09E-014 mm Hg (Antoine Method)      
     : 5.45E-012 Pa (Antoine Method)      
   VP: 1.42E-011 mm Hg (Modified Grain Method)      
     : 1.89E-009 Pa (Modified Grain Method)      
   VP: 4.57E-011 mm Hg (Mackay Method)      
     : 6.09E-009 Pa (Mackay Method)      
 Selected VP: 1.42E-011 mm Hg (Modified Grain Method)   VP cut off  
            : 1.89E-009 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 2.4E-009 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.19E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 20 | -CH2-            |  24.22 | 484.40      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1110.50      
RESULT- corr | BOILING POINT in deg Kelvin | 814.74      
            | BOILING POINT in deg C      | 541.58      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 20 | -CH2-            |  11.27 | 225.40      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 667.50      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC      
CHEM  :       
MOL FOR: C26 H57 N1    MW   
MOL WT : 383.75 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 564.79 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 216.12 deg C (Gold and Ogle Method)      
Mean Melt Pt : 282.98 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 242.86 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 564.79 deg C (estimated))      
 (Using MP: 242.86 deg C (estimated))      
   VP: 2.57E-015 mm Hg (Antoine Method)      
     : 3.43E-013 Pa (Antoine Method)      
   VP: 2.65E-012 mm Hg (Modified Grain Method)      
     : 3.53E-010 Pa (Modified Grain Method)      
   VP: 9.01E-012 mm Hg (Mackay Method)      
     : 1.2E-009 Pa (Mackay Method)      
 Selected VP: 2.65E-012 mm Hg (Modified Grain Method)   VP cut off  
            : 3.53E-010 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 6.06E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 8.07E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 22 | -CH2-            |  24.22 | 532.84      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1158.94      
RESULT- corr | BOILING POINT in deg Kelvin | 837.95      
            | BOILING POINT in deg C      | 564.79      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 22 | -CH2-            |  11.27 | 247.94      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 690.04      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC      
CHEM  :       
MOL FOR: C28 H61 N1    MW   
MOL WT : 411.81 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 588.00 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 229.67 deg C (Gold and Ogle Method)      
Mean Melt Pt : 289.75 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 253.70 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 588.00 deg C (estimated))      
 (Using MP: 253.70 deg C (estimated))      
   VP: 1.39E-016 mm Hg (Antoine Method)      
     : 1.86E-014 Pa (Antoine Method)      
   VP: 4.88E-013 mm Hg (Modified Grain Method)      
     : 6.51E-011 Pa (Modified Grain Method)      
   VP: 1.76E-012 mm Hg (Mackay Method)      
     : 2.34E-010 Pa (Mackay Method)      
 Selected VP: 4.88E-013 mm Hg (Modified Grain Method)   VP cut off  
            : 6.51E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 1.52E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.02E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 24 | -CH2-            |  24.22 | 581.28      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1207.38      
RESULT- corr | BOILING POINT in deg Kelvin | 861.16      
            | BOILING POINT in deg C      | 588.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 24 | -CH2-            |  11.27 | 270.48      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 712.58      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCC      
CHEM  :       
MOL FOR: C30 H65 N1    MW   
MOL WT : 439.86 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 611.20 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 243.22 deg C (Gold and Ogle Method)      
Mean Melt Pt : 296.53 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 264.54 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 611.20 deg C (estimated))      
 (Using MP: 264.54 deg C (estimated))      
   VP: 6.41E-018 mm Hg (Antoine Method)      
     : 8.55E-016 Pa (Antoine Method)      
   VP: 8.9E-014 mm Hg (Modified Grain Method)      
     : 1.19E-011 Pa (Modified Grain Method)      
   VP: 3.39E-013 mm Hg (Mackay Method)      
     : 4.52E-011 Pa (Mackay Method)      
 Selected VP: 8.9E-014 mm Hg (Modified Grain Method)   VP cut off  
            : 1.19E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 3.76E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 5.01E-009 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 | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1255.82      
RESULT- corr | BOILING POINT in deg Kelvin | 884.36      
            | BOILING POINT in deg C      | 611.20      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 26 | -CH2-            |  11.27 | 293.02      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 735.12      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC      
CHEM  :       
MOL FOR: C28 H61 N1    MW   
MOL WT : 411.81 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 588.00 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 229.67 deg C (Gold and Ogle Method)      
Mean Melt Pt : 289.75 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 253.70 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 588.00 deg C (estimated))      
 (Using MP: 253.70 deg C (estimated))      
   VP: 1.39E-016 mm Hg (Antoine Method)      
     : 1.86E-014 Pa (Antoine Method)      
   VP: 4.88E-013 mm Hg (Modified Grain Method)      
     : 6.51E-011 Pa (Modified Grain Method)      
   VP: 1.76E-012 mm Hg (Mackay Method)      
     : 2.34E-010 Pa (Mackay Method)      
 Selected VP: 4.88E-013 mm Hg (Modified Grain Method)   VP cut off  
            : 6.51E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 1.52E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.02E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 24 | -CH2-            |  24.22 | 581.28      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1207.38      
RESULT- corr | BOILING POINT in deg Kelvin | 861.16      
            | BOILING POINT in deg C      | 588.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 24 | -CH2-            |  11.27 | 270.48      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 712.58      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC      
CHEM  :       
MOL FOR: C30 H65 N1    MW   
MOL WT : 439.86 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 611.20 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 243.22 deg C (Gold and Ogle Method)      
Mean Melt Pt : 296.53 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 264.54 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 611.20 deg C (estimated))      
 (Using MP: 264.54 deg C (estimated))      
   VP: 6.41E-018 mm Hg (Antoine Method)      
     : 8.55E-016 Pa (Antoine Method)      
   VP: 8.9E-014 mm Hg (Modified Grain Method)      
     : 1.19E-011 Pa (Modified Grain Method)      
   VP: 3.39E-013 mm Hg (Mackay Method)      
     : 4.52E-011 Pa (Mackay Method)      
 Selected VP: 8.9E-014 mm Hg (Modified Grain Method)   VP cut off  
            : 1.19E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 3.76E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 5.01E-009 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 | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1255.82      
RESULT- corr | BOILING POINT in deg Kelvin | 884.36      
            | BOILING POINT in deg C      | 611.20      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 26 | -CH2-            |  11.27 | 293.02      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 735.12      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCC      
CHEM  :       
MOL FOR: C32 H69 N1    MW   
MOL WT : 467.91 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 634.41 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 256.77 deg C (Gold and Ogle Method)      
Mean Melt Pt : 303.31 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 275.38 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 634.41 deg C (estimated))      
 (Using MP: 275.38 deg C (estimated))      
   VP: 2.47E-019 mm Hg (Antoine Method)      
     : 3.3E-017 Pa (Antoine Method)      
   VP: 1.6E-014 mm Hg (Modified Grain Method)      
     : 2.14E-012 Pa (Modified Grain Method)      
   VP: 6.46E-014 mm Hg (Mackay Method)      
     : 8.62E-012 Pa (Mackay Method)      
 Selected VP: 1.6E-014 mm Hg (Modified Grain Method)   VP cut off  
            : 2.14E-012 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 9.23E-012 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.23E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 28 | -CH2-            |  24.22 | 678.16      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1304.26      
RESULT- corr | BOILING POINT in deg Kelvin | 907.57      
            | BOILING POINT in deg C      | 634.41      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 28 | -CH2-            |  11.27 | 315.56      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 757.66      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC      
CHEM  :       
MOL FOR: C30 H65 N1    MW   
MOL WT : 439.86 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 611.20 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 243.22 deg C (Gold and Ogle Method)      
Mean Melt Pt : 296.53 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 264.54 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 611.20 deg C (estimated))      
 (Using MP: 264.54 deg C (estimated))      
   VP: 6.41E-018 mm Hg (Antoine Method)      
     : 8.55E-016 Pa (Antoine Method)      
   VP: 8.9E-014 mm Hg (Modified Grain Method)      
     : 1.19E-011 Pa (Modified Grain Method)      
   VP: 3.39E-013 mm Hg (Mackay Method)      
     : 4.52E-011 Pa (Mackay Method)      
 Selected VP: 8.9E-014 mm Hg (Modified Grain Method)   VP cut off  
            : 1.19E-011 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 3.76E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 5.01E-009 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 | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1255.82      
RESULT- corr | BOILING POINT in deg Kelvin | 884.36      
            | BOILING POINT in deg C      | 611.20      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 26 | -CH2-            |  11.27 | 293.02      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 735.12      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC      
CHEM  :       
MOL FOR: C32 H69 N1    MW   
MOL WT : 467.91 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 634.41 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 256.77 deg C (Gold and Ogle Method)      
Mean Melt Pt : 303.31 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 275.38 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 634.41 deg C (estimated))      
 (Using MP: 275.38 deg C (estimated))      
   VP: 2.47E-019 mm Hg (Antoine Method)      
     : 3.3E-017 Pa (Antoine Method)      
   VP: 1.6E-014 mm Hg (Modified Grain Method)      
     : 2.14E-012 Pa (Modified Grain Method)      
   VP: 6.46E-014 mm Hg (Mackay Method)      
     : 8.62E-012 Pa (Mackay Method)      
 Selected VP: 1.6E-014 mm Hg (Modified Grain Method)   VP cut off  
            : 2.14E-012 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 9.23E-012 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.23E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 28 | -CH2-            |  24.22 | 678.16      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1304.26      
RESULT- corr | BOILING POINT in deg Kelvin | 907.57      
            | BOILING POINT in deg C      | 634.41      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 28 | -CH2-            |  11.27 | 315.56      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 757.66      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCC      
CHEM  :       
MOL FOR: C34 H73 N1    MW   
MOL WT : 495.97 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 657.62 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 270.32 deg C (Gold and Ogle Method)      
Mean Melt Pt : 310.08 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 286.23 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 657.62 deg C (estimated))      
 (Using MP: 286.23 deg C (estimated))      
   VP: 7.87E-021 mm Hg (Antoine Method)      
     : 1.05E-018 Pa (Antoine Method)      
   VP: 2.86E-015 mm Hg (Modified Grain Method)      
     : 3.81E-013 Pa (Modified Grain Method)      
   VP: 1.22E-014 mm Hg (Mackay Method)      
     : 1.63E-012 Pa (Mackay Method)      
 Selected VP: 2.86E-015 mm Hg (Modified Grain Method)   VP cut off  
            : 3.81E-013 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 2.25E-012 mm Hg (25 deg C, Mod-Grain method)      
                    : 3E-010 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 | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1352.70      
RESULT- corr | BOILING POINT in deg Kelvin | 930.78      
            | BOILING POINT in deg C      | 657.62      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 30 | -CH2-            |  11.27 | 338.10      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 780.20      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCCCC      
CHEM  :       
MOL FOR: C36 H77 N1    MW   
MOL WT : 524.02 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 680.83 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 283.87 deg C (Gold and Ogle Method)      
Mean Melt Pt : 316.86 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 297.07 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 680.83 deg C (estimated))      
 (Using MP: 297.07 deg C (estimated))      
   VP: 2.03E-022 mm Hg (Antoine Method)      
     : 2.7E-020 Pa (Antoine Method)      
   VP: 5.04E-016 mm Hg (Modified Grain Method)      
     : 6.72E-014 Pa (Modified Grain Method)      
   VP: 2.28E-015 mm Hg (Mackay Method)      
     : 3.04E-013 Pa (Mackay Method)      
 Selected VP: 5.04E-016 mm Hg (Modified Grain Method)   VP cut off  
            : 6.72E-014 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 5.43E-013 mm Hg (25 deg C, Mod-Grain method)      
                    : 7.24E-011 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 32 | -CH2-            |  24.22 | 775.04      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1401.14      
RESULT- corr | BOILING POINT in deg Kelvin | 953.99      
            | BOILING POINT in deg C      | 680.83      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 32 | -CH2-            |  11.27 | 360.64      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 802.74      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCCCCCC      
CHEM  :       
MOL FOR: C38 H81 N1    MW   
MOL WT : 552.08 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 704.03 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 297.42 deg C (Gold and Ogle Method)      
Mean Melt Pt : 323.63 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 307.91 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 704.03 deg C (estimated))      
 (Using MP: 307.91 deg C (estimated))      
   VP: 4.14E-024 mm Hg (Antoine Method)      
     : 5.52E-022 Pa (Antoine Method)      
   VP: 8.8E-017 mm Hg (Modified Grain Method)      
     : 1.17E-014 Pa (Modified Grain Method)      
   VP: 4.23E-016 mm Hg (Mackay Method)      
     : 5.64E-014 Pa (Mackay Method)      
 Selected VP: 8.8E-017 mm Hg (Modified Grain Method)   VP cut off  
            : 1.17E-014 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 1.3E-013 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.74E-011 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 34 | -CH2-            |  24.22 | 823.48      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1449.58      
RESULT- corr | BOILING POINT in deg Kelvin | 977.19      
            | BOILING POINT in deg C      | 704.03      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 34 | -CH2-            |  11.27 | 383.18      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 825.28      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCCC=CCCCCCCCC      
CHEM  :       
MOL FOR: C32 H67 N1    MW   
MOL WT : 465.90 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
    BP cut off  
Boiling Point: 637.98 deg C (Adapted Stein and Brown Method) OD 226.85  
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 258.86 deg C (Gold and Ogle Method)      
Mean Melt Pt : 304.35 deg C (Joback; Gold,Ogle Methods)   MP cut off  
 Selected MP: 277.05 deg C (Weighted Value) ID 350 deg C  
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 637.98 deg C (estimated))      
 (Using MP: 277.05 deg C (estimated))      
   VP: 1.47E-019 mm Hg (Antoine Method)      
     : 1.96E-017 Pa (Antoine Method)      
   VP: 1.23E-014 mm Hg (Modified Grain Method)      
     : 1.64E-012 Pa (Modified Grain Method)      
   VP: 5E-014 mm Hg (Mackay Method)      
     : 6.67E-012 Pa (Mackay Method)      
 Selected VP: 1.23E-014 mm Hg (Modified Grain Method)   VP cut off  
            : 1.64E-012 Pa (Modified Grain Method) OD 1.33E-04  
 Subcooled liquid VP: 7.43E-012 mm Hg (25 deg C, Mod-Grain method)      
                    : 9.91E-010 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 | 2 | =CH-             |  27.95 |  55.90      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1311.72      
RESULT- corr | BOILING POINT in deg Kelvin | 911.15      
            | BOILING POINT in deg C      | 637.99      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 26 | -CH2-            |  11.27 | 293.02      
 Group | 2 | =CH-             |   8.73 |  17.46      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 752.58      
 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 vapour pressure of the test substance can be considered to be <1.34E-4 Pa at 25 °C, indicating low volatility.
Executive summary:

The vapour pressure (VP) value for the test substance, C12-18 DAQ was predicted 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 constituents, using SMILES codes as the input parameter. The predicted vapour pressure values for the major constituents (excluding the residual amines/amine chlorides/trimethyl ammonium chlorides) ranged from 1.17E-14 to 1E-08 Pa at 25 °C (US EPA, 2020), indicating low volatility (ECHA, 2017). Regarding the domain evaluation, not all constituents were within the cut-offs defined for VP or its dependent parameter boiling point (BP)), which was predicted. Therefore, the VP predictions can be considered to be less accurate leading to a certain degree of uncertainty. Although the uncertainty with the BP parameter could not be reduced, but the uncertainty in the accuracy of the VP predictions, could be overcome by simplifying and presenting the VP predictions generically as less than cut-off (i.e., <1.3E-4 Pa) instead of the original predictions. This does not impact the interpretation of the VP values as in both cases the predicted VP values indicate low volatility potential. Therefore, using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the VP of the test substance can be considered to be <1.34E-4 Pa at 25 °C, where the predictions are considered to be reliable with restrictions.

Description of key information

The vapour pressure of the test substance was predicted using MPBPWIN v1.44 QSAR model of EPI Suite v4.11 program (US EPA, 2020). 

Key value for chemical safety assessment

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

Additional information