Registration Dossier

Diss Factsheets

Physical & Chemical properties

Vapour pressure

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
From July 10, 2017 to July 20, 2017
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
other: unsuitable test method for UVCB substances
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Version / remarks:
OECD Test Guideline 104.
Deviations:
not specified
Qualifier:
according to guideline
Guideline:
EU Method A.4 (Vapour Pressure)
Version / remarks:
EU Regulation (EC) 440/2008, Annex Part A test A4
Deviations:
not specified
GLP compliance:
yes
Type of method:
isoteniscope
Key result
Test no.:
#1
Temp.:
ca. 20 °C
Vapour pressure:
< 100 Pa
Remarks on result:
other: Mean of three readings

Full test results

 

Deionised Water (reference)

Test substance

Test 1

2320 Pa

< 100 Pa

Test 2

2333 Pa

< 100 Pa

Test 3

2333 Pa

< 100 Pa

Average

2329 Pa

< 100 Pa
Conclusions:
Under the study conditions, the vapour pressure of the test substance was determined to be <100 Pa at 20°C.
Executive summary:

The study was conducted to determine the vapour pressure of the test substance, using isoteniscope method, according to the EU Method A.4 and OECD Guideline 104, in compliance with GLP. Under the study conditions, the vapour pressure of the test substance was determined to be <100 Pa at 20°C (Chilworth, 2017).

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
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

QSAR Prediction results

Chemical names

SMILES

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

VP (Pa)

VP * xi

Domain evaulation

 (Phosphate monoester of C18:1)

CCCCCCCCC=CCCCCCCCCOP(O)(O)=O

0.381008313

8.07E-09

3.07E-09

ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)

Phosphate monoesters of C16:0 and C18:2 

CCCCCC=CCC=CCCCCCCCCOP(O)(O)=O

0.018799302

8.07E-09

1.52E-10

ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)

Phosphate monoester of ethoxylated C18:1

CCCCCCCCC=CCCCCCCCCOCCOCCOCCOCCOCCOP(O)(O)=O

0.203818569

8.07E-09

1.64E-09

ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)

dihexadecyl hydrogen phosphate

CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC

0.009833817

3.48E-08

3.42E-10

ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)

bis[(Z)-octadec-9-enyl] hydrogen phosphate

CCCCCCCCC=CCCCCCCCCOP(O)(=O)OCCCCCCCCC=CCCCCCCCC

0.146652614

2.38E-08

3.49E-09

ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)

bis(3,6,9,12,15‐pentaoxahentriacontan‐1‐yloxy)phosphinic acid

CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC

0.015128737

2.38E-08

3.60E-10

ID (Melting point) OD(Boiling point, Molecular weight and Vapour pressure)

bis(3,6,9,12,15‐pentaoxatritriacont‐24‐en‐1‐yloxy)phosphinic acid

CCCCCCCCC=CCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCC=CCCCCCCCC

0.224758648

2.38E-08

5.35E-09

ID (Melting point) OD(Boiling point, Molecular weight and Vapour pressure)

 

 

1.0000000

 

1.44E-08

 


ID - In Domain, OD - Out Domain

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

VP
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCC=CCCCCCCCCOP(O)(O)=O      
CHEM  :       
MOL FOR: C18 H37 O4 P1    MW (Training set) MW (Validation)
MOL WT : 348.47 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 480.00 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point:  75.00 deg C (Adapted Joback Method)      
Melting Point: 166.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP:  90.27 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 480.00 deg C (estimated))      
 (Using MP: 90.27 deg C (estimated))      
   VP: 7.15E-013 mm Hg (Antoine Method)      
     : 9.54E-011 Pa (Antoine Method)      
   VP: 6.06E-011 mm Hg (Modified Grain Method)      
     : 8.07E-009 Pa (Modified Grain Method)      
   VP: 4.2E-008 mm Hg (Mackay Method)      
     : 5.61E-006 Pa (Mackay Method)      
 Selected VP: 6.06E-011 mm Hg (Modified Grain Method)     VP cut off
            : 8.07E-009 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.44E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 15 | -CH2-            |  24.22 | 363.30      
 Group | 2 | =CH-             |  27.95 |  55.90      
 Group | 2 | -OH (alcohol)    | 106.27 | 212.54      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 1 | O=P<             | 107.23 | 107.23      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 984.29      
RESULT- corr | BOILING POINT in deg Kelvin | 754.27      
Special-Limit| BOILING POINT in deg Kelvin | 753.16      
            | BOILING POINT in deg C      | 480.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 15 | -CH2-            |  11.27 | 169.05      
 Group | 2 | =CH-             |   8.73 |  17.46      
 Group | 2 | -OH (alcohol)    |  44.45 |  88.90      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 1 | O=P<             |  50.00 |  50.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 465.04      
Special-limit| MELTING POINT in deg Kelvin | 348.16      
            | MELTING POINT in deg C      |  75.00      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCC=CCC=CCCCCCCCCOP(O)(O)=O      
CHEM  :       
MOL FOR: C18 H35 O4 P1    MW (Training set) MW (Validation)
MOL WT : 346.45 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 480.00 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point:  75.00 deg C (Adapted Joback Method)      
Melting Point: 166.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP:  90.27 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 480.00 deg C (estimated))      
 (Using MP: 90.27 deg C (estimated))      
   VP: 7.15E-013 mm Hg (Antoine Method)      
     : 9.54E-011 Pa (Antoine Method)      
   VP: 6.06E-011 mm Hg (Modified Grain Method)      
     : 8.07E-009 Pa (Modified Grain Method)      
   VP: 4.2E-008 mm Hg (Mackay Method)      
     : 5.61E-006 Pa (Mackay Method)      
 Selected VP: 6.06E-011 mm Hg (Modified Grain Method)     VP cut off
            : 8.07E-009 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.44E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 13 | -CH2-            |  24.22 | 314.86      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 2 | -OH (alcohol)    | 106.27 | 212.54      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 1 | O=P<             | 107.23 | 107.23      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 991.75      
RESULT- corr | BOILING POINT in deg Kelvin | 757.85      
Special-Limit| BOILING POINT in deg Kelvin | 753.16      
            | BOILING POINT in deg C      | 480.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 13 | -CH2-            |  11.27 | 146.51      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 2 | -OH (alcohol)    |  44.45 |  88.90      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 1 | O=P<             |  50.00 |  50.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 459.96      
Special-limit| MELTING POINT in deg Kelvin | 348.16      
            | MELTING POINT in deg C      |  75.00      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCC=CCCCCCCCCOCCOCCOCCOCCOCCOP(O)(O)=O      
CHEM  :       
MOL FOR: C28 H57 O9 P1    MW (Training set) MW (Validation)
MOL WT : 568.74 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 480.00 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point:  75.00 deg C (Adapted Joback Method)      
Melting Point: 166.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP:  90.27 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 480.00 deg C (estimated))      
 (Using MP: 90.27 deg C (estimated))      
   VP: 7.15E-013 mm Hg (Antoine Method)      
     : 9.54E-011 Pa (Antoine Method)      
   VP: 6.06E-011 mm Hg (Modified Grain Method)      
     : 8.07E-009 Pa (Modified Grain Method)      
   VP: 4.2E-008 mm Hg (Mackay Method)      
     : 5.61E-006 Pa (Mackay Method)      
 Selected VP: 6.06E-011 mm Hg (Modified Grain Method)     VP cut off
            : 8.07E-009 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.44E-008 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  21.98 |  21.98      
 Group | 25 | -CH2-            |  24.22 | 605.50      
 Group | 2 | =CH-             |  27.95 |  55.90      
 Group | 2 | -OH (alcohol)    | 106.27 | 212.54      
 Group | 6 | -O- (nonring)    |  25.16 | 150.96      
 Group | 1 | O=P<             | 107.23 | 107.23      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1352.29      
RESULT- corr | BOILING POINT in deg Kelvin | 930.58      
Special-Limit| BOILING POINT in deg Kelvin | 753.16      
            | BOILING POINT in deg C      | 480.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 1 | -CH3             |  -5.10 |  -5.10      
 Group | 25 | -CH2-            |  11.27 | 281.75      
 Group | 2 | =CH-             |   8.73 |  17.46      
 Group | 2 | -OH (alcohol)    |  44.45 |  88.90      
 Group | 6 | -O- (nonring)    |  22.23 | 133.38      
 Group | 1 | O=P<             |  50.00 |  50.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 688.89      
Special-limit| MELTING POINT in deg Kelvin | 348.16      
            | MELTING POINT in deg C      |  75.00      
-------------------------------------------------------      
       
       
Experimental Database Structure Match:      
 Name    : Dicetylphosphate      
 CAS Num : 002197-63-9      
 Exp MP (deg C): 74-75       
 Exp BP (deg C): ---       
 Exp VP (mm Hg): ---       
       
SMILES : CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC      
CHEM  :       
MOL FOR: C32 H67 O4 P1    MW (Training set) MW (Validation)
MOL WT : 546.86 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 480.00 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point:  75.00 deg C (Adapted Joback Method)      
Melting Point: 166.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP:  90.27 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 480.00 deg C (estimated))      
 (Using MP: 74.00 deg C (exp database))      
   VP: 3.64E-012 mm Hg (Antoine Method)      
     : 4.85E-010 Pa (Antoine Method)      
   VP: 2.61E-010 mm Hg (Modified Grain Method)      
     : 3.48E-008 Pa (Modified Grain Method)      
   VP: 6.09E-008 mm Hg (Mackay Method)      
     : 8.12E-006 Pa (Mackay Method)      
 Selected VP: 2.61E-010 mm Hg (Modified Grain Method)     VP cut off
            : 3.48E-008 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.01E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  21.98 |  43.96      
 Group | 30 | -CH2-            |  24.22 | 726.60      
 Group | 1 | -OH (alcohol)    | 106.27 | 106.27      
 Group | 2 | -O- (nonring)    |  25.16 |  50.32      
 Group | 1 | O=P<             | 107.23 | 107.23      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1232.56      
RESULT- corr | BOILING POINT in deg Kelvin | 873.22      
Special-Limit| BOILING POINT in deg Kelvin | 753.16      
            | BOILING POINT in deg C      | 480.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  -5.10 | -10.20      
 Group | 30 | -CH2-            |  11.27 | 338.10      
 Group | 1 | -OH (alcohol)    |  44.45 |  44.45      
 Group | 2 | -O- (nonring)    |  22.23 |  44.46      
 Group | 1 | O=P<             |  50.00 |  50.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 589.31      
Special-limit| MELTING POINT in deg Kelvin | 348.16      
            | MELTING POINT in deg C      |  75.00      
-------------------------------------------------------      
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCC=CCCCCCCCCOP(O)(=O)OCCCCCCCCC=CCCCCCCCC      
CHEM  :       
MOL FOR: C36 H71 O4 P1    MW (Training set) MW (Validation)
MOL WT : 598.94 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 480.00 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point:  75.00 deg C (Adapted Joback Method)      
Melting Point: 166.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP:  90.27 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 480.00 deg C (estimated))      
 (Using MP: 90.27 deg C (estimated))      
   VP: 2.49E-012 mm Hg (Antoine Method)      
     : 3.32E-010 Pa (Antoine Method)      
   VP: 1.78E-010 mm Hg (Modified Grain Method)      
     : 2.38E-008 Pa (Modified Grain Method)      
   VP: 4.2E-008 mm Hg (Mackay Method)      
     : 5.61E-006 Pa (Mackay Method)      
 Selected VP: 1.78E-010 mm Hg (Modified Grain Method)     VP cut off
            : 2.38E-008 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.01E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  21.98 |  43.96      
 Group | 30 | -CH2-            |  24.22 | 726.60      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 1 | -OH (alcohol)    | 106.27 | 106.27      
 Group | 2 | -O- (nonring)    |  25.16 |  50.32      
 Group | 1 | O=P<             | 107.23 | 107.23      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1344.36      
RESULT- corr | BOILING POINT in deg Kelvin | 926.78      
Special-Limit| BOILING POINT in deg Kelvin | 753.16      
            | BOILING POINT in deg C      | 480.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  -5.10 | -10.20      
 Group | 30 | -CH2-            |  11.27 | 338.10      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 1 | -OH (alcohol)    |  44.45 |  44.45      
 Group | 2 | -O- (nonring)    |  22.23 |  44.46      
 Group | 1 | O=P<             |  50.00 |  50.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 624.23      
Special-limit| MELTING POINT in deg Kelvin | 348.16      
            | MELTING POINT in deg C      |  75.00      
-------------------------------------------------------      
-------------------------------------------------------      
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCC      
        CCC      
CHEM  :       
MOL FOR: C52 H107 O14 P1    MW (Training set) MW (Validation)
MOL WT : 987.40 OD 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 480.00 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point:  75.00 deg C (Adapted Joback Method)      
Melting Point: 166.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP:  90.27 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 480.00 deg C (estimated))      
 (Using MP: 90.27 deg C (estimated))      
   VP: 2.49E-012 mm Hg (Antoine Method)      
     : 3.32E-010 Pa (Antoine Method)      
   VP: 1.78E-010 mm Hg (Modified Grain Method)      
     : 2.38E-008 Pa (Modified Grain Method)      
   VP: 4.2E-008 mm Hg (Mackay Method)      
     : 5.61E-006 Pa (Mackay Method)      
 Selected VP: 1.78E-010 mm Hg (Modified Grain Method)     VP cut off
            : 2.38E-008 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.01E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  21.98 |  43.96      
 Group | 50 | -CH2-            |  24.22 | 1211.00      
 Group | 1 | -OH (alcohol)    | 106.27 | 106.27      
 Group | 12 | -O- (nonring)    |  25.16 | 301.92      
 Group | 1 | O=P<             | 107.23 | 107.23      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1968.56      
RESULT- corr | BOILING POINT in deg Kelvin | 1225.84      
Special-Limit| BOILING POINT in deg Kelvin | 753.16      
            | BOILING POINT in deg C      | 480.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  -5.10 | -10.20      
 Group | 50 | -CH2-            |  11.27 | 563.50      
 Group | 1 | -OH (alcohol)    |  44.45 |  44.45      
 Group | 12 | -O- (nonring)    |  22.23 | 266.76      
 Group | 1 | O=P<             |  50.00 |  50.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 1037.01      
Special-limit| MELTING POINT in deg Kelvin | 348.16      
            | MELTING POINT in deg C      |  75.00      
-------------------------------------------------------      
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCC=CCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCC=      
        CCCCCCCCC      
CHEM  :       
MOL FOR: C56 H111 O14 P1    MW (Training set) MW (Validation)
MOL WT : 1039.48 OD 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 480.00 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point:  75.00 deg C (Adapted Joback Method)      
Melting Point: 166.61 deg C (Gold and Ogle Method)      
Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP:  90.27 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 480.00 deg C (estimated))      
 (Using MP: 90.27 deg C (estimated))      
   VP: 2.49E-012 mm Hg (Antoine Method)      
     : 3.32E-010 Pa (Antoine Method)      
   VP: 1.78E-010 mm Hg (Modified Grain Method)      
     : 2.38E-008 Pa (Modified Grain Method)      
   VP: 4.2E-008 mm Hg (Mackay Method)      
     : 5.61E-006 Pa (Mackay Method)      
 Selected VP: 1.78E-010 mm Hg (Modified Grain Method)     VP cut off
            : 2.38E-008 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.01E-007 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  21.98 |  43.96      
 Group | 50 | -CH2-            |  24.22 | 1211.00      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 1 | -OH (alcohol)    | 106.27 | 106.27      
 Group | 12 | -O- (nonring)    |  25.16 | 301.92      
 Group | 1 | O=P<             | 107.23 | 107.23      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 2080.36      
RESULT- corr | BOILING POINT in deg Kelvin | 1279.40      
Special-Limit| BOILING POINT in deg Kelvin | 753.16      
            | BOILING POINT in deg C      | 480.00      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 2 | -CH3             |  -5.10 | -10.20      
 Group | 50 | -CH2-            |  11.27 | 563.50      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 1 | -OH (alcohol)    |  44.45 |  44.45      
 Group | 12 | -O- (nonring)    |  22.23 | 266.76      
 Group | 1 | O=P<             |  50.00 |  50.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 1071.93      
Special-limit| MELTING POINT in deg Kelvin | 348.16      
            | MELTING POINT in deg C      |  75.00      
-------------------------------------------------------      
Conclusions:
Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the test substance was calculated to be 1.44E-8 Pa.
Executive summary:

The vapour pressure (VP) value for the test substance, C16 -18 AMP, 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 of the constituents were found to range from 8.07E-9 to 2.38E-8 Pa leading to a weighted average value of 1.44E-8 (US EPA, 2018) indicating that the test substance has low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Description of key information

The vapour pressure of the test substance was determined experimentally using isoteniscope method, according to the EU Method A.4, (Chilworth, 2017) as well using QSAR model EPI Suite (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 suitable for multi-constituents/UVCB substances.

- Weighted average QSAR based VP = 1.44E-8 Pa at 25°C (using EPI Suite v.4.11). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Overall, based on the above information, the test substance can be considered to have low volatility. However, in absence of a specific value from the experimental study and considering that isoteniscope method is not suitable for multi-constituents/UVCB substances, the QSAR based VP value of 1.44E-8 Pa, has been considered further for hazard/risk assessment.