Benzene, mono C10-13-alkyl derivs., fractionation bottoms, heavy ends, sulfonated, sodium salts

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

03 September 2018 – 10 September 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

Due to high viscosity, complete degassing could not be obtained which led to high values and inconsistent readings. Therefore, the result is reported as an unbounded value and the study is considered reliable with restrictions

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

no

GLP compliance:

yes

Type of method:

static method

Specific details on test material used for the study:

- Batch n°: CLW0022448
- Analytical purity: 100%
- Expiration date: no data
- Storage condition: no data

Key result

Temp.:

20 °C

Vapour pressure:

< 11 Pa

Table: Full test results

Temp / °C	Temp / K	P / mbar	**P / Pa
Run 1
*20	293.15	0.24	24
20.4	293.55	0.2177	21.77
30.0	303.15	0.7561	75.61
40.0	313.15	1.9	190
50.0	323.15	3.4	340
Run 2
*20	293.15	0.11	11
20.4	293.55	0.1176	11.76
30.0	303.15	0.3061	30.61
40.1	313.25	1.3	130
50.0	323.15	2.8	280
Run 3
*20	293.15	0.19	19
19.9	293.05	0.1667	16.67
29.9	303.05	0.5662	56.62
39.8	312.95	1.4	140
50.0	323.15	2.6	260

* - Determined by extrapolation / interpolation

** - Calculated

Run 1 : 15.0 g of sample was transferred to a round bottom flask and put under vacuum with stirring to degas for a total period of 55 hours. Initial starting pressure 0.0014 mbar.

Run 2 : 16.0 g of sample was transferred to a round bottom flask and put under vacuum with stirring to degas for a total period of 65 hours. Initial starting pressure 0.0008 mbar.

Run 3 : 9.7 g of sample was transferred to a round bottom flask and put under vacuum with stirring to degas for a total period of 63 hours. Initial starting vacuum of 0.0007 mbar.

Due to the highly viscous nature of the sample complete degassing could not be attained even with stirring. The results observed are therefore suspected to be high which is supported by the inconsistent readings. The result has therefore been reported as a "less than" value.

Conclusions:

The vapour pressure of the test item was determined to be <11 Pa at 20°C.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
MPBPVP

2. MODEL (incl. version number)
v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Where applicable, the following conditions were entered into the methods.
Molecular formula: C30 H54 O3 S1 Na1
SMILES Notation: CCCCCCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
It was not possible to determine the vapour pressure experimentally. The vapour pressure was estimated by using quantitative structure-activity relationship (QSAR) methods.
Full details of the model can be find in the MPBPWIN User's Guide, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA.
http://epa.gov/oppt/exposure/pubs/episuite.htm

5. APPLICABILITY DOMAIN
The vapour pressure was estimated using the EPI Suite v4.11 QSAR method.

6. ADEQUACY OF THE RESULT
Substance falls within the boundaries of the model.

Principles of method if other than guideline:

The vapor pressure of the test substance was estimated using EPI Suite (Modified Grain Method), MPBPVP v1.43

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Modified Grain method

Remarks:

QSAR

Experimental Database Structure Match:  no data

SMILES : CCCCCCC(CCCC)c1ccc(C(CCCC)CCCCCC)cc1S(=O)(=O)O[Na]

CHEM :

MOL FOR: C28 H49 O3 S1 Na1

MOL WT : 488.75

------------------------ SUMMARY MPBVP v1.43 --------------------

Boiling Point: 762.66 deg C (Adapted Stein and Brown Method)

Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 331.66 deg C (Gold and Ogle Method)

Mean Melt Pt : 340.75 deg C (Joback; Gold,Ogle Methods)

Selected MP: 335.29 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 762.66 deg C (estimated))

(Using MP: 335.29 deg C (estimated))

VP: 6.66E-029 mm Hg (Antoine Method)

: 8.88E-027 Pa (Antoine Method)

VP: 1.03E-018 mm Hg (Modified Grain Method)

: 1.37E-016 Pa (Modified Grain Method)

VP: 5.75E-018 mm Hg (Mackay Method)

: 7.66E-016 Pa (Mackay Method)

Selected VP: 1.03E-018 mm Hg (Modified Grain Method)

: 1.37E-016 Pa (Modified Grain Method)

Subcooled liquid VP: 3.41E-015 mm Hg (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 4 | -CH3 | 21.98 | 87.92

Group | 16 | -CH2- | 24.22 | 387.52

Group | 2 | >CH- | 11.86 | 23.72

Group | 1 | -O- (nonring) | 25.16 | 25.16

Group | 3 | CH (aromatic) | 28.53 | 85.59

Group | 3 | -C (aromatic) | 30.76 | 92.28

Group | 1 | >S(=O)(=O) | 171.58 | 171.58

Group | 1 | Metal (Na,K,Li) | 500.00 | 500.00

* | | Equation Constant | | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 1571.95

RESULT- corr | BOILING POINT in deg Kelvin | 1035.82

| BOILING POINT in deg C | 762.66

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 4 | -CH3 | -5.10 | -20.40

Group | 16 | -CH2- | 11.27 | 180.32

Group | 2 | >CH- | 12.64 | 25.28

Group | 1 | -O- (nonring) | 22.23 | 22.23

Group | 3 | CH (aromatic) | 8.13 | 24.39

Group | 3 | -C (aromatic) | 37.02 | 111.06

Group | 1 | >S(=O)(=O) | 150.00 | 150.00

Group | 1 | Metal (Na,K,Li) | 350.00 | 350.00

* | | Equation Constant | | 122.50

=============+====================+==========+=========

RESULT | MELTING POINT in deg Kelvin | 965.38

RESULT-limit| MELTING POINT in deg Kelvin | 623.00

| MELTING POINT in deg C | 349.84

-------------------------------------------------------

Conclusions:

The vapour pressure was estimated by using quantitative structure-activity relationship (QSAR) methods. The vapour pressure estimate from the EPI Suite v4.11 QSAR method conducted was 1.37E-016 Pa.

Description of key information

The vapour pressure of the test substance was determined to be <11 Pa at 20 °C using the static method according to EU Method A.4 in a GLP study (Dekra, 2018). Due to high viscosity, complete degassing could not be obtained which led to high values and inconsistent readings. Therefore, the result is reported as an unbounded value and the study is considered reliable with restrictions (K2).

This result was confirmed by the calculated vapour pressure using quantitative structure-activity relationship (QSAR) methods performed on the main constituent. The vapour pressure estimate from the EPI Suite v4.11 QSAR method conducted was 1.37E-016 Pa and is considered reliable with restrictions (K2).

Consequently, the substance is considered to be non volatile since the vapour pressure is determined to be very low.

Key value for chemical safety assessment

Vapour pressure:

11 Pa