[No public or meaningful name is available]

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

From July 18, 2017 to September 14, 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

The study was suspected to be influenced by trapped gas/impurities.

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:

static method

Key result

Test no.:

#1

Temp.:

ca. 293.15 K

Vapour pressure:

ca. 4 Pa

Full test results

Temp / °C	Temp / K	P / mbar	**P / Pa
Run 1
*20	293.15	0.04	4
20.0	293.15	0.0419	4.19
30.0	303.15	0.1587	15.87
40.0	313.15	0.4536	45.36
50.0	323.15	1.4	140
Run 2
*20	293.15	0.04	4
20.2	293.35	0.0438	4.38
30.1	303.25	0.1209	12.09
40.2	313.35	0.2669	26.69
50.1	323.25	0.6388	63.88

 

* - Determined by extrapolation

** - Calculated

In test run 1, the test substance was a single solid mass. A mixture of white powder and small solid lumps were scrapped / broken off the surface of the product. For test run 1, 10.3 g of solid was placed under vacuumfor 16 h. The starting pressure was 0.0012 mbar. For test run 2, 9.8g of solid was placed under vacuum for 22 h. The starting pressure was 0.0010 mbar.

Conclusions:

Under the study conditions, the vapour pressure of the test substance was determined to be 4 Pa at 20°C.

Executive summary:

A study was conducted to determine the vapour pressure of the test substance using the static method, according to EU Method A.4, in compliance with GLP. In test run 1, the test substance was a single solid mass. A mixture of white powder and small solid lumps were scrapped / broken off the surface of the product. For test run 1, 10.3 g of solid was placed under vacuumfor 16 h. The starting pressure was 0.12 Pa. For test run 2, 9.8g of solid was placed under vacuum for 22 h. The starting pressure was 0.10 Pa. Under the study conditions, the vapour pressure of the test substance was determined to be 4 Pa at 20°C (Chilworth, 2017). The study was suspected to be influenced by trapped gas/impurities.

Reference 2

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

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 - ca. 0.001 Pa

Remarks on result:

other: Predicted using MPBPWIN v.1.43

Remarks:

The VP values can be generally presented as <1.34E-4 Pa

QSAR Prediction results

Chemical names	SMILES	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	VP (Pa)	Vp (Pa)*xi	Domain evaulation
hexadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(O)=O	0.13747946	5.46E-08	7.51E-09	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
octadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCCCOP(O)(O)=O	0.2529531	9.71E-09	2.46E-09	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
hexadecyl-10 dihydrogen ethoxylated phosphate	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	0.08310308	8.07E-09	6.71E-10	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
octadecyl-10 dihydrogen ethoxylated phosphate	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	0.04752624	8.07E-09	3.84E-10	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
dihexadecyl hydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	0.0749019	3.48E-08	2.61E-09	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
di-Cetearyl hydrogen phosphate (diester)	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC	0.13493309	2.38E-08	3.21E-09	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
Cetearyl and ceteareth phosphate (mixed diester)	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	0.11642994	2.38E-08	2.77E-09	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
di-Ceteareth-10 hydrogen phosphate (diester)	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	0.02818109	2.38E-08	6.71E-10	ID (Melting point) OD(Molecular weight, Boiling point, Vapour pressure)
hexadecan-1-ol	CCCCCCCCCCCCCCCCO	0.01388594	1.19E-03	1.65E-05	ID (Molecular weight, Vapour pressure and Melting point) OD(Boiling point)
octadecan-1-ol	CCCCCCCCCCCCCCCCCCO	0.02074335	2.44E-04	5.06E-06	ID (Molecular weight, Vapour pressure and Melting point) OD(Boiling point)
C16 ethoxylated alcohol	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.05750821	3.63E-17	2.09E-18	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
C18 ethoxylated alcohol	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.0323546	4.71E-18	1.52E-19	ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure)
		1.0000000		2.16E-05

ID - In Domain, OD - Out Domain

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

VP
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCOP(O)(O)=O
CHEM  :
MOL FOR: C16 H35 O4 P1		MW (Training set)	MW (Validation)
MOL WT : 322.43	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 454.33 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  75.00 deg C (Adapted Joback Method)
Melting Point: 151.62 deg C (Gold and Ogle Method)
Mean Melt Pt : 113.31 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:  87.77 deg C (Weighted Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 454.33 deg C (estimated))
(Using MP: 87.77 deg C (estimated))
VP: 1.24E-011 mm Hg (Antoine Method)
: 1.65E-009 Pa (Antoine Method)
VP: 4.1E-010 mm Hg (Modified Grain Method)
: 5.46E-008 Pa (Modified Grain Method)
VP: 1.93E-007 mm Hg (Mackay Method)
: 2.58E-005 Pa (Mackay Method)
Selected VP: 4.1E-010 mm Hg (Modified Grain Method)			VP cut off
: 5.46E-008 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 1.64E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.19E-007 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 | -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 | 928.39
RESULT- corr | BOILING POINT in deg Kelvin | 727.49
| BOILING POINT in deg C      | 454.33
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 15 | -CH2-            |  11.27 | 169.05
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 | 447.58
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCCCOP(O)(O)=O
CHEM  :
MOL FOR: C18 H39 O4 P1		MW (Training set)	MW (Validation)
MOL WT : 350.48	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 477.54 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  75.00 deg C (Adapted Joback Method)
Melting Point: 165.17 deg C (Gold and Ogle Method)
Mean Melt Pt : 120.09 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:  90.03 deg C (Weighted Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 477.54 deg C (estimated))
(Using MP: 90.03 deg C (estimated))
VP: 9.47E-013 mm Hg (Antoine Method)
: 1.26E-010 Pa (Antoine Method)
VP: 7.28E-011 mm Hg (Modified Grain Method)
: 9.71E-009 Pa (Modified Grain Method)
VP: 4.87E-008 mm Hg (Mackay Method)
: 6.49E-006 Pa (Mackay Method)
Selected VP: 7.28E-011 mm Hg (Modified Grain Method)			VP cut off
: 9.71E-009 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 3.08E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.11E-008 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 17 | -CH2-            |  24.22 | 411.74
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 | 976.83
RESULT- corr | BOILING POINT in deg Kelvin | 750.70
| BOILING POINT in deg C      | 477.54
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 17 | -CH2-            |  11.27 | 191.59
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 | 470.12
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O
CHEM  :
MOL FOR: C36 H75 O14 P1		MW (Training set)	MW (Validation)
MOL WT : 762.97	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 | 35 | -CH2-            |  24.22 | 847.70
Group | 2 | -OH (alcohol)    | 106.27 | 212.54
Group | 11 | -O- (nonring)    |  25.16 | 276.76
Group | 1 | O=P<             | 107.23 | 107.23
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1664.39
RESULT- corr | BOILING POINT in deg Kelvin | 1080.11
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 | 35 | -CH2-            |  11.27 | 394.45
Group | 2 | -OH (alcohol)    |  44.45 |  88.90
Group | 11 | -O- (nonring)    |  22.23 | 244.53
Group | 1 | O=P<             |  50.00 |  50.00
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 895.28
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O
CHEM  :
MOL FOR: C38 H79 O14 P1		MW (Training set)	MW (Validation)
MOL WT : 791.02	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 | 37 | -CH2-            |  24.22 | 896.14
Group | 2 | -OH (alcohol)    | 106.27 | 212.54
Group | 11 | -O- (nonring)    |  25.16 | 276.76
Group | 1 | O=P<             | 107.23 | 107.23
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1712.83
RESULT- corr | BOILING POINT in deg Kelvin | 1103.32
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 | 37 | -CH2-            |  11.27 | 416.99
Group | 2 | -OH (alcohol)    |  44.45 |  88.90
Group | 11 | -O- (nonring)    |  22.23 | 244.53
Group | 1 | O=P<             |  50.00 |  50.00
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 917.82
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 : CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC
CHEM  :
MOL FOR: C36 H75 O4 P1		MW (Training set)	MW (Validation)
MOL WT : 602.97	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 | 34 | -CH2-            |  24.22 | 823.48
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 | 1329.44
RESULT- corr | BOILING POINT in deg Kelvin | 919.63
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 | 34 | -CH2-            |  11.27 | 383.18
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 | 634.39
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC
CHEM  :
MOL FOR: C44 H91 O9 P1		MW (Training set)	MW (Validation)
MOL WT : 795.18	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 | 42 | -CH2-            |  24.22 | 1017.24
Group | 1 | -OH (alcohol)    | 106.27 | 106.27
Group | 7 | -O- (nonring)    |  25.16 | 176.12
Group | 1 | O=P<             | 107.23 | 107.23
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1649.00
RESULT- corr | BOILING POINT in deg Kelvin | 1072.74
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 | 42 | -CH2-            |  11.27 | 473.34
Group | 1 | -OH (alcohol)    |  44.45 |  44.45
Group | 7 | -O- (nonring)    |  22.23 | 155.61
Group | 1 | O=P<             |  50.00 |  50.00
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 835.70
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC
CCOCC
CHEM  :
MOL FOR: C54 H111 O14 P1		MW (Training set)	MW (Validation)
MOL WT : 1015.45	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 | 52 | -CH2-            |  24.22 | 1259.44
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 | 2017.00
RESULT- corr | BOILING POINT in deg Kelvin | 1249.04
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 | 52 | -CH2-            |  11.27 | 586.04
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 | 1059.55
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match:
Name    : HEXADECANOL
CAS Num : 029354-98-1
Exp MP (deg C): 49-50
Exp BP (deg C): ---
Exp VP (mm Hg): ---
Experimental Database Structure Match:
Name    : 1-HEXADECANOL
CAS Num : 036653-82-4
Exp MP (deg C): 49.3
Exp BP (deg C): 334
Exp VP (mm Hg): 6.00E-06 (extrapolated)
(Pa  ): 8.00E-004
Exp VP (deg C): 25
Exp VP ref   : DAUBERT,TE & DANNER,RP (1995)
SMILES : CCCCCCCCCCCCCCCCO
CHEM  :
MOL FOR: C16 H34 O1		MW (Training set)	MW (Validation)
MOL WT : 242.45	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 330.79 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  57.74 deg C (Adapted Joback Method)
Melting Point:  79.48 deg C (Gold and Ogle Method)
Mean Melt Pt :  68.61 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:  68.61 deg C (Mean Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 334.00 deg C (exp database))
(Using MP: 49.30 deg C (exp database))
VP: 4.48E-006 mm Hg (Antoine Method)
: 0.000598 Pa (Antoine Method)
VP: 8.93E-006 mm Hg (Modified Grain Method)
: 0.00119 Pa (Modified Grain Method)
VP: 0.000354 mm Hg (Mackay Method)
: 0.0472 Pa (Mackay Method)
Selected VP: 8.93E-006 mm Hg (Modified Grain Method)			VP cut off
: 0.00119 Pa (Modified Grain Method)		ID	0.0001333 Pa
Subcooled liquid VP: 1.04E-005 mm Hg (25 deg C, exp database VP )
: 0.00139 Pa (25 deg C, exp database VP )
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 15 | -CH2-            |  24.22 | 363.30
Group | 1 | -OH (primary)    |  88.46 |  88.46
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 671.92
RESULT- corr | BOILING POINT in deg Kelvin | 603.95
| BOILING POINT in deg C      | 330.79
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 15 | -CH2-            |  11.27 | 169.05
Group | 1 | -OH (primary)    |  44.45 |  44.45
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 330.90
| MELTING POINT in deg C      |  57.74
-------------------------------------------------------
Experimental Database Structure Match:
Name    : 1-OCTADECANOL
CAS Num : 000112-92-5
Exp MP (deg C): 59.5
Exp BP (deg C): 210 @ 15 mm Hg
Exp VP (mm Hg): 2.70E-06
(Pa  ): 3.60E-004
Exp VP (deg C): 25
Exp VP ref   : DAUBERT,TE & DANNER,RP (1989)
SMILES : CCCCCCCCCCCCCCCCCCO
CHEM  :
MOL FOR: C18 H38 O1		MW (Training set)	MW (Validation)
MOL WT : 270.50	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 354.66 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  80.28 deg C (Adapted Joback Method)
Melting Point:  93.43 deg C (Gold and Ogle Method)
Mean Melt Pt :  86.85 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:  86.85 deg C (Mean Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 354.66 deg C (estimated))
(Using MP: 59.50 deg C (exp database))
VP: 6.78E-007 mm Hg (Antoine Method)
: 9.04E-005 Pa (Antoine Method)
VP: 1.83E-006 mm Hg (Modified Grain Method)
: 0.000244 Pa (Modified Grain Method)
VP: 9.28E-005 mm Hg (Mackay Method)
: 0.0124 Pa (Mackay Method)
Selected VP: 1.83E-006 mm Hg (Modified Grain Method)			VP cut off
: 0.000244 Pa (Modified Grain Method)		ID	0.0001333 Pa
Subcooled liquid VP: 5.92E-006 mm Hg (25 deg C, exp database VP )
: 0.00079 Pa (25 deg C, exp database VP )
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 17 | -CH2-            |  24.22 | 411.74
Group | 1 | -OH (primary)    |  88.46 |  88.46
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 720.36
RESULT- corr | BOILING POINT in deg Kelvin | 627.82
| BOILING POINT in deg C      | 354.66
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 17 | -CH2-            |  11.27 | 191.59
Group | 1 | -OH (primary)    |  44.45 |  44.45
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 353.44
| MELTING POINT in deg C      |  80.28
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CHEM  :
MOL FOR: C36 H74 O11		MW (Training set)	MW (Validation)
MOL WT : 682.99	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 684.07 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 285.77 deg C (Gold and Ogle Method)
Mean Melt Pt : 317.80 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP: 298.58 deg C (Weighted Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 684.07 deg C (estimated))
(Using MP: 298.58 deg C (estimated))
VP: 3.65E-027 mm Hg (Antoine Method)
: 4.86E-025 Pa (Antoine Method)
VP: 2.73E-019 mm Hg (Modified Grain Method)
: 3.63E-017 Pa (Modified Grain Method)
VP: 1.8E-015 mm Hg (Mackay Method)
: 2.41E-013 Pa (Mackay Method)
Selected VP: 2.73E-019 mm Hg (Modified Grain Method)			VP cut off
: 3.63E-017 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 3.07E-016 mm Hg (25 deg C, Mod-Grain method)
: 4.09E-014 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 35 | -CH2-            |  24.22 | 847.70
Group | 10 | -O- (nonring)    |  25.16 | 251.60
Group | 1 | -OH (primary)    |  88.46 |  88.46
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1407.92
RESULT- corr | BOILING POINT in deg Kelvin | 957.23
| BOILING POINT in deg C      | 684.07
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 35 | -CH2-            |  11.27 | 394.45
Group | 10 | -O- (nonring)    |  22.23 | 222.30
Group | 1 | -OH (primary)    |  44.45 |  44.45
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 778.60
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C      | 349.84
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CHEM  :
MOL FOR: C38 H78 O11		MW (Training set)	MW (Validation)
MOL WT : 711.04	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 707.28 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 299.32 deg C (Gold and Ogle Method)
Mean Melt Pt : 324.58 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP: 309.42 deg C (Weighted Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 707.28 deg C (estimated))
(Using MP: 309.42 deg C (estimated))
VP: 3.4E-029 mm Hg (Antoine Method)
: 4.54E-027 Pa (Antoine Method)
VP: 3.53E-020 mm Hg (Modified Grain Method)
: 4.71E-018 Pa (Modified Grain Method)
VP: 3.34E-016 mm Hg (Mackay Method)
: 4.45E-014 Pa (Mackay Method)
Selected VP: 3.53E-020 mm Hg (Modified Grain Method)			VP cut off
: 4.71E-018 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 5.46E-017 mm Hg (25 deg C, Mod-Grain method)
: 7.28E-015 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 37 | -CH2-            |  24.22 | 896.14
Group | 10 | -O- (nonring)    |  25.16 | 251.60
Group | 1 | -OH (primary)    |  88.46 |  88.46
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1456.36
RESULT- corr | BOILING POINT in deg Kelvin | 980.44
| BOILING POINT in deg C      | 707.28
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 37 | -CH2-            |  11.27 | 416.99
Group | 10 | -O- (nonring)    |  22.23 | 222.30
Group | 1 | -OH (primary)    |  44.45 |  44.45
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 801.14
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C      | 349.84
-------------------------------------------------------

Conclusions:

Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the vapour pressure of the test substance was predicted to range from 4.71E-18 to 1.19E-3 Pa at 25°C, which can be generally presented as <1.34E-4 Pa; indicating low volatility potential.

Executive summary:

The vapour pressure (VP) of the test substance, ‘mono- and di- C16-18 PSE and C16-18 AE10 PSE’ was predicted using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTM v4.11). Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter. Using the Modified Grain method, the VP values for the individual constituents of the test substance ranged from 4.71E-18 to 1.19E-3 Pa (original estimates), leading to a weighted average of 2.16E-05 Pa at 25°C (US EPA, 2019). Since not all constituents meet the boiling point (BP) and VP molecular descriptor domain criteria as defined in the MPBPVP user guide of EPI Suite TM, the VP predictions were considered to be less accurate. As the test substance is a UVCB, individual experimental BP values are not available to be used in order to reduce the uncertainty. However, for the VP parameter the chances of introducing errors when the predicted VP values were below the cut-off set by the tool, can be considered to be reduced by substituting the individual VP values as less than the cut-off value (i.e., <1.34E-4 Pa). Therefore, considering either the original or modified individual VP predictions for the constituents, the overall test substance is expected to have a low volatility potential (ECHA, 2017) and low fugacity (ECHA, 2009), leading to low inhalation exposure to users and environmental exposure through air or via volatilisation from water. Overall, the VP predictions for the test substance using MPBPVP model of EPI Suite TM can be considered to be reliable with low to moderate confidence.

Description of key information

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

Key value for chemical safety assessment

Vapour pressure:

4 Pa

at the temperature of:

20 °C

Additional information

- Experimental VP = 4 Pa at 20 °C (using static method);

- QSAR based VP = The predicted values ranged from 4.71E-18 to 1.19E-32 Pa for the different constituents which could be generically represented as <1.3E-4 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 potential. However, the higher VP value of 4 Pa has been considered further for hazard/risk assessment as a conservative approach.