Registration Dossier

Physical & Chemical properties

Vapour pressure

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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.
Qualifier:
according to
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:
ca. 0 Pa
Remarks on result:
other: Weighted average vapour pressure estimation using MPBPWIN v.1.43
Remarks:
indicating low volatility

QSAR Prediction results

Chemical names SMILES Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) VP (Pa) Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) VP (Pa) *xi Domain evaulation
C6 Amide CCCCCC(=O)N(CCO)CCO 0.077643158 1.79E-05 0.077643158 1.39E-06 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C8 Amide CCCCCCCC(=O)N(CCO)CCO 0.062045709 2.37E-06 0.062045709 1.47E-07 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C10 Amide CCCCCCCCCC(=O)N(CCO)CCO 0.434091466 3.68E-07 0.434091466 1.60E-07 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C12 Amide CCCCCCCCCCCC(=O)N(CCO)CCO 0.191481661 8.97E-07 0.191481661 1.72E-07 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C14 Amide CCCCCCCCCCCCCC(=O)N(CCO)CCO 0.01830673 6.81E-09 0.01830673 1.25E-10 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C16 Amide CCCCCCCCCCCCCCCC(=O)N(CCO)CCO 0.072824392 8.49E-10 0.072824392 6.18E-11 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C18 Amide CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO 0.016696718 1.04E-10 0.016696718 1.74E-12 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C18:1 Amide CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO 0.035432682 7.84E-11 0.035432682 2.78E-12 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
C18:2 Amide CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO 0.091477484 5.93E-11 0.091477484 5.42E-12 ID (Molecular weight and Melting point) OD (Boiling point, Vapour pressure)
1.87E-06

ID - In Domain, OD - Out Domain

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

VP    
Experimental Database Structure Match: no data      
       
SMILES : CCCCCC(=O)N(CCO)CCO      
CHEM  :  Domain evaluation  
MOL FOR: C10 H21 N1 O3    MW (Training set) MW (Validation)
MOL WT : 203.28 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 361.01 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 165.30 deg C (Adapted Joback Method)      
Melting Point:  97.13 deg C (Gold and Ogle Method)      
Mean Melt Pt : 131.22 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 119.86 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 361.01 deg C (estimated))      
 (Using MP: 119.86 deg C (estimated))      
   VP: 4.29E-008 mm Hg (Antoine Method)      
     : 5.73E-006 Pa (Antoine Method)      
   VP: 1.35E-007 mm Hg (Modified Grain Method)      
     : 1.79E-005 Pa (Modified Grain Method)      
   VP: 1.66E-005 mm Hg (Mackay Method)      
     : 0.00222 Pa (Mackay Method)      
 Selected VP: 1.35E-007 mm Hg (Modified Grain Method)     VP cut off
            : 1.79E-005 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 1.17E-006 mm Hg (25 deg C, Mod-Grain method)      
                    : 0.000157 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 8 | -CH2-            |  24.22 | 193.76      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 733.61      
RESULT- corr | BOILING POINT in deg Kelvin | 634.17      
            | BOILING POINT in deg C      | 361.01      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 8 | -CH2-            |  11.27 |  90.16      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 438.46      
            | MELTING POINT in deg C      | 165.30      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C12 H25 N1 O3    MW (Training set) MW (Validation)
MOL WT : 231.34 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 384.22 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 187.84 deg C (Adapted Joback Method)      
Melting Point: 110.68 deg C (Gold and Ogle Method)      
Mean Melt Pt : 149.26 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 136.40 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 384.22 deg C (estimated))      
 (Using MP: 136.40 deg C (estimated))      
   VP: 3.62E-009 mm Hg (Antoine Method)      
     : 4.83E-007 Pa (Antoine Method)      
   VP: 1.78E-008 mm Hg (Modified Grain Method)      
     : 2.37E-006 Pa (Modified Grain Method)      
   VP: 3.22E-006 mm Hg (Mackay Method)      
     : 0.000429 Pa (Mackay Method)      
 Selected VP: 1.78E-008 mm Hg (Modified Grain Method)     VP cut off
            : 2.37E-006 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 2.35E-007 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.14E-005 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 782.05      
RESULT- corr | BOILING POINT in deg Kelvin | 657.38      
            | BOILING POINT in deg C      | 384.22      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 461.00      
            | MELTING POINT in deg C      | 187.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C14 H29 N1 O3    MW (Training set) MW (Validation)
MOL WT : 259.39 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 407.43 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 210.38 deg C (Adapted Joback Method)      
Melting Point: 124.24 deg C (Gold and Ogle Method)      
Mean Melt Pt : 167.31 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 145.77 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 407.43 deg C (estimated))      
 (Using MP: 145.77 deg C (estimated))      
   VP: 3.29E-010 mm Hg (Antoine Method)      
     : 4.38E-008 Pa (Antoine Method)      
   VP: 2.76E-009 mm Hg (Modified Grain Method)      
     : 3.68E-007 Pa (Modified Grain Method)      
   VP: 7.21E-007 mm Hg (Mackay Method)      
     : 9.62E-005 Pa (Mackay Method)      
 Selected VP: 2.76E-009 mm Hg (Modified Grain Method)     VP cut off
            : 3.68E-007 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 4.63E-008 mm Hg (25 deg C, Mod-Grain method)      
                    : 6.17E-006 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 12 | -CH2-            |  24.22 | 290.64      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 830.49      
RESULT- corr | BOILING POINT in deg Kelvin | 680.59      
            | BOILING POINT in deg C      | 407.43      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 12 | -CH2-            |  11.27 | 135.24      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 483.54      
            | MELTING POINT in deg C      | 210.38      
-------------------------------------------------------      
       
Experimental Database Structure Match:      
 Name    : N,N-DI(2-HYDROXYETHYL)LAURAMIDE      
 CAS Num : 000120-40-1      
 Exp MP (deg C): 38.7       
 Exp BP (deg C): ---       
 Exp VP (mm Hg): ---       
       
SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C16 H33 N1 O3    MW (Training set) MW (Validation)
MOL WT : 287.45 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 430.64 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 232.92 deg C (Adapted Joback Method)      
Melting Point: 137.79 deg C (Gold and Ogle Method)      
Mean Melt Pt : 185.35 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 161.57 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 430.64 deg C (estimated))      
 (Using MP: 38.70 deg C (exp database))      
   VP: 4.29E-010 mm Hg (Antoine Method)      
     : 5.71E-008 Pa (Antoine Method)      
   VP: 6.73E-009 mm Hg (Modified Grain Method)      
     : 8.97E-007 Pa (Modified Grain Method)      
   VP: 2.26E-006 mm Hg (Mackay Method)      
     : 0.000302 Pa (Mackay Method)      
 Selected VP: 6.73E-009 mm Hg (Modified Grain Method)     VP cut off
            : 8.97E-007 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 8.94E-009 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.19E-006 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 14 | -CH2-            |  24.22 | 339.08      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 878.93      
RESULT- corr | BOILING POINT in deg Kelvin | 703.80      
            | BOILING POINT in deg C      | 430.64      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 14 | -CH2-            |  11.27 | 157.78      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 506.08      
            | MELTING POINT in deg C      | 232.92      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C18 H37 N1 O3    MW (Training set) MW (Validation)
MOL WT : 315.50 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 453.84 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 255.46 deg C (Adapted Joback Method)      
Melting Point: 151.34 deg C (Gold and Ogle Method)      
Mean Melt Pt : 203.40 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 172.16 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 453.84 deg C (estimated))      
 (Using MP: 172.16 deg C (estimated))      
   VP: 1.57E-012 mm Hg (Antoine Method)      
     : 2.09E-010 Pa (Antoine Method)      
   VP: 5.11E-011 mm Hg (Modified Grain Method)      
     : 6.81E-009 Pa (Modified Grain Method)      
   VP: 2.9E-008 mm Hg (Mackay Method)      
     : 3.87E-006 Pa (Mackay Method)      
 Selected VP: 5.11E-011 mm Hg (Modified Grain Method)     VP cut off
            : 6.81E-009 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 1.7E-009 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.27E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 16 | -CH2-            |  24.22 | 387.52      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 927.37      
RESULT- corr | BOILING POINT in deg Kelvin | 727.00      
            | BOILING POINT in deg C      | 453.84      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 16 | -CH2-            |  11.27 | 180.32      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 528.62      
            | MELTING POINT in deg C      | 255.46      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C20 H41 N1 O3    MW (Training set) MW (Validation)
MOL WT : 343.55  ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 477.05 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 278.00 deg C (Adapted Joback Method)      
Melting Point: 164.89 deg C (Gold and Ogle Method)      
Mean Melt Pt : 221.44 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 187.51 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 477.05 deg C (estimated))      
 (Using MP: 187.51 deg C (estimated))      
   VP: 8.44E-014 mm Hg (Antoine Method)      
     : 1.13E-011 Pa (Antoine Method)      
   VP: 6.37E-012 mm Hg (Modified Grain Method)      
     : 8.49E-010 Pa (Modified Grain Method)      
   VP: 5.42E-009 mm Hg (Mackay Method)      
     : 7.23E-007 Pa (Mackay Method)      
 Selected VP: 6.37E-012 mm Hg (Modified Grain Method)     VP cut off
            : 8.49E-010 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 3.19E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 4.25E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 18 | -CH2-            |  24.22 | 435.96      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 975.81      
RESULT- corr | BOILING POINT in deg Kelvin | 750.21      
            | BOILING POINT in deg C      | 477.05      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 18 | -CH2-            |  11.27 | 202.86      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 551.16      
            | MELTING POINT in deg C      | 278.00      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C22 H45 N1 O3    MW (Training set) MW (Validation)
MOL WT : 371.61 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 500.26 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 300.54 deg C (Adapted Joback Method)      
Melting Point: 178.44 deg C (Gold and Ogle Method)      
Mean Melt Pt : 239.49 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 202.86 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 500.26 deg C (estimated))      
 (Using MP: 202.86 deg C (estimated))      
   VP: 3.94E-015 mm Hg (Antoine Method)      
     : 5.25E-013 Pa (Antoine Method)      
   VP: 7.78E-013 mm Hg (Modified Grain Method)      
     : 1.04E-010 Pa (Modified Grain Method)      
   VP: 9.99E-010 mm Hg (Mackay Method)      
     : 1.33E-007 Pa (Mackay Method)      
 Selected VP: 7.78E-013 mm Hg (Modified Grain Method)     VP cut off
            : 1.04E-010 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 5.9E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 7.86E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 20 | -CH2-            |  24.22 | 484.40      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1024.25      
RESULT- corr | BOILING POINT in deg Kelvin | 773.42      
            | BOILING POINT in deg C      | 500.26      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 20 | -CH2-            |  11.27 | 225.40      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 573.70      
            | MELTING POINT in deg C      | 300.54      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C22 H43 N1 O3    MW (Training set) MW (Validation)
MOL WT : 369.59 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 503.83 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 295.46 deg C (Adapted Joback Method)      
Melting Point: 180.53 deg C (Gold and Ogle Method)      
Mean Melt Pt : 237.99 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 203.51 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 503.83 deg C (estimated))      
 (Using MP: 203.51 deg C (estimated))      
   VP: 2.54E-015 mm Hg (Antoine Method)      
     : 3.38E-013 Pa (Antoine Method)      
   VP: 5.88E-013 mm Hg (Modified Grain Method)      
     : 7.84E-011 Pa (Modified Grain Method)      
   VP: 8E-010 mm Hg (Mackay Method)      
     : 1.07E-007 Pa (Mackay Method)      
 Selected VP: 5.88E-013 mm Hg (Modified Grain Method)     VP cut off
            : 7.84E-011 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 4.54E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 6.05E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 18 | -CH2-            |  24.22 | 435.96      
 Group | 2 | =CH-             |  27.95 |  55.90      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1031.71      
RESULT- corr | BOILING POINT in deg Kelvin | 776.99      
            | BOILING POINT in deg C      | 503.83      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 18 | -CH2-            |  11.27 | 202.86      
 Group | 2 | =CH-             |   8.73 |  17.46      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 568.62      
            | MELTING POINT in deg C      | 295.46      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C22 H41 N1 O3    MW (Training set) MW (Validation)
MOL WT : 367.58 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 507.41 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 290.38 deg C (Adapted Joback Method)      
Melting Point: 182.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 236.50 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 204.17 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 507.41 deg C (estimated))      
 (Using MP: 204.17 deg C (estimated))      
   VP: 1.63E-015 mm Hg (Antoine Method)      
     : 2.17E-013 Pa (Antoine Method)      
   VP: 4.45E-013 mm Hg (Modified Grain Method)      
     : 5.93E-011 Pa (Modified Grain Method)      
   VP: 6.4E-010 mm Hg (Mackay Method)      
     : 8.53E-008 Pa (Mackay Method)      
 Selected VP: 4.45E-013 mm Hg (Modified Grain Method)     VP cut off
            : 5.93E-011 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 3.49E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 4.66E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 16 | -CH2-            |  24.22 | 387.52      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Group | 1 | -C(=O)N<         | 142.77 | 142.77      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1039.17      
RESULT- corr | BOILING POINT in deg Kelvin | 780.57      
            | BOILING POINT in deg C      | 507.41      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 16 | -CH2-            |  11.27 | 180.32      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Group | 1 | -C(=O)N<         | 142.00 | 142.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 563.54      
            | MELTING POINT in deg C      | 290.38      
-------------------------------------------------------      
Conclusions:
Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the estimated vapour pressure values for the individual constituents ranged from 5.93E-11 to 1.79E-05 Pa, leading to a weighted average value of 1.87E-06 Pa for the overall test substance.
Executive summary:

The vapour pressure (VP) value for the test substance, C10-12 and C18-unsatd. DEA, 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 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 estimated vapour pressure values for the individual constituents ranged from 5.93E-11 to 1.79E-05 Pa, leading to a weighted average value of 1.87E-06 Pa for the overall test substance (US EPA, 2018). This range of vapour pressure values for the test substance indicates low volatility (ECHA R.7c, 2017). The vapoure pressure estimates were not completely within the applicability domain of the model, hence are considered to be reliable with restrictions.

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.
Qualifier:
according to
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 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. 20 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: weighted average vapour pressure estimation using US EPA T.E.S.T v.4.2.1
Remarks:
indicating low volatility

QSAR TEST results

Chemical names SMILES Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) TEST VP (Consesus in Pa) Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) TEST VP (Pa) *xi Dataset MAE [Mean absolute error in Log10(mmHg) ] - 0.47 VP TEST domain evaluation
C6 Amide CCCCCC(=O)N(CCO)CCO 0.077643 3.27E-04 0.077643 2.54E-05 0.32 ID
C8 Amide CCCCCCCC(=O)N(CCO)CCO 0.062046 1.78E-03 0.062046 1.10E-04 0.37 ID
C10 Amide CCCCCCCCCC(=O)N(CCO)CCO 0.434091 2.52E-04 0.434091 1.09E-04 0.40 ID
C12 Amide CCCCCCCCCCCC(=O)N(CCO)CCO 0.191482 1.82E-05 0.191482 3.48E-06 0.42 ID
C14 Amide CCCCCCCCCCCCCC(=O)N(CCO)CCO 0.018307 2.13E-06 0.018307 3.89E-08 0.51 OD
C16 Amide CCCCCCCCCCCCCCCC(=O)N(CCO)CCO 0.072824 5.87E-07 0.072824 4.28E-08 0.52 OD
C18 Amide CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO 0.016697 1.68E-07 0.016697 2.81E-09 0.52 OD
C18:1 Amide CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO 0.035433 2.33E-07 0.035433 8.25E-09 0.54 OD
C18:2 Amide CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO 0.091477 1.11E-06 0.091477 1.01E-07 0.54 OD
2.49E-04

MAE (mean absolute error)

MAE for entire dataset: 0.47

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

Conclusions:
Using the FDA Consensus method of the T.E.S.T. v4.2.1 program, the estimated vapour pressure values for the individual constituents ranged from 1.68E-07 to 1.78E-03 Pa, leading to a weighted average value of 2.49E-04 Pa for the overall test substance.

Executive summary:

The vapour pressure (VP) value for the test substance, C10-12 and C18-unsatd. DEA, were estimated using the Consensus method of the T.E.S.T. v4.2.1 program of EPI Suite v4.00 - 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 estimated vapour pressure values for the individual constituents ranged from 1.68E-07 to 1.78E-03 Pa, leading to a weighted average value of 2.49E-04 Pa for the overall test substance (US EPA, 2018). This range of vapour pressure values for the test substance indicates low volatility (ECHA R.7c, 2017). However, the confidence in the prediction is considered to be low, as the mean absolute error (MAE) value for similar chemicals (≥0.5) was determined to be slightly higher (i.e., 0.47 - 0.64) in comparison to the MAE value for entire data set (i.e. 0.47). Hence, the weighted average predicted vapor pressure value for the test substance is considered to be reliable with restrictions.

Description of key information

The vapour pressure of the test substance was determined experimentally using the isoteniscope method, according to OECD Guideline 104 and EU Method A.4, (Chilworth, 2017) as well using QSAR models of EPI Suite and US EPA T.E.S.T. (US EPA, 2018).

Key value for chemical safety assessment

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

Additional information

- Experimental VP = <100 Pa at 20 °C (using isoteniscope method); not a suitable method for multi-constituents or UVCBs.

- Weighted average QSAR based VP = 0.00000187 Pa at 25°C (using EPI Suite v.4.11) and 0.000249 Pa at 25°C ( US EPA 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.

- Experimental VP of structurally similar substance, C8-18 and C18-unsatd. DEA: 1.39 x 10-4 Pa at 20°C and 2.91 x 10-4 Pa at 25°C, respectively (ECHA REACH dossier; EC: 931-329-6).

Overall, based on the above information, the test substance can be considered to have low volatility potential. However, in absence of a specific value from the experimental study, and given that isoteniscope method is not a suitable method for determining VP values for multi-constituent or UVCB substances, the higher QSAR based VP value (i.e., 0.000249 Pa) has been considered further for hazard/risk assessment.