Phosphoric acid, C14-15-branched and linear alkyl esters, potassium salts

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017

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:

Results of experimental determination of vapour pressure (OECD 104 study) were conisdered inconclusive for risk assessment. Instead QSAR calculations of vapour pressure of representative components are presented and used for risk assessment.

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR calculations of vapour pressure of representative components.

GLP compliance:

no

Type of method:

other: calculation ofvapour pressure

Specific details on test material used for the study:

Name: Phosphoric acid, C14-15 branched and linear alkyl esters, potassium salts
CAS No.: 1893414-79-3
Physical state: white solid at 20 °C
Batch No.: PU61810016
Re-certification date of batch: 09 March 2018
Purity: 100 % (UVCB, lyophilized solid, water content 0.85 % (w/w))
Stability: stable under test conditions
Storage condition of test material: Room temperature, protected from light

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

<= 0.026 Pa

Remarks on result:

other: Tetradecyl dihydrogen phosphate (monoester)

Remarks:

modified Grain method

Key result

Test no.:

#2

Temp.:

25 °C

Vapour pressure:

<= 0.045 Pa

Remarks on result:

other: Ditetradecyl hydrogen phosphate (diester)

Remarks:

modified Grain method

Key result

Test no.:

#3

Temp.:

25 °C

Vapour pressure:

<= 0.026 hPa

Remarks on result:

other: Ditetradecyl dihydorgen diphosphate (pyroester)

Remarks:

modified Grain method

Results

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : 270.00

Melting Point (deg C) : 70.50

Vapor Pressure (mm Hg) : ------

Phosphoric acid monoester:

SMILES : OP(O)(=O)OCCCCCCCCCCCCCC

MOL FOR: C14 H31 O4 P1

MOL WT : 294.37

------------------------------ EPI SUMMARY (v4.11) --------------------------

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 431.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000198 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0264 (Modified Grain method)

Subcooled liquid VP: 0.000532 mm Hg (25 deg C, Mod-Grain method)

: 0.071 Pa (25 deg C, Mod-Grain method)

Phosphoric acid diester:

SMILES : O=P(O)(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC

MOL FOR: C28 H59 O4 P1

MOL WT : 490.75

------------------------------ EPI SUMMARY (v4.11) --------------------------

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000338 (Modified Grain method)

VP (Pa, 25 deg C) : 0.045 (Modified Grain method)

Subcooled liquid VP: 0.000907 mm Hg (25 deg C, Mod-Grain method)

: 0.121 Pa (25 deg C, Mod-Grain method)

Diphosphoric acid ester (pyroester):

SMILES : OP(=O)(OCCCCCCCCCCCCCC)OP(O)(=O)OCCCCCCCCCCCCCC

CHEM :

MOL FOR: C28 H60 O7 P2

MOL WT : 570.73

------------------------------ EPI SUMMARY (v4.11) --------------------------

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000198 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0264 (Modified Grain method)

Subcooled liquid VP: 0.000532 mm Hg (25 deg C, Mod-Grain method)

: 0.071 Pa (25 deg C, Mod-Grain method)

Conclusions:

The vapour pressure of the test item was calculated at 25 °C to 0.0264 Pa (phosphoric acid monoester and diphosphoric acid ester) and 0.045 Pa (phosphoric acid diester) using MPBPVP v1.43 (EPI Suite) and the modified Grain method.

Executive summary:

The vapour pressure of relevant phosphoric acid ester derivatives contained in Phosphoric acid, C14 -15 branched and linear alkyl esters, potassium salts were calculated using MPBPVP v1.43 (EPI Suite)

and the modified Grain method. The calculation was performed with the SMILES codes of the acid form of the phosphoric acid esters. The melting and boiling point of the registered substances derived from OECD 102 and OECD 103 studies were used as input parameter for the calculation. The vapour pressure of the test item was calculated at 25 °C to 0.0264 Pa (monoester and pyroester) and 0.045 Pa (diester).

Description of key information

The vapour pressure of the test item was calculated at 25 °C to 0.0264 Pa (monoester and pyroester) and 0.045 Pa (diester) using MPBPVP v1.43 (EPI Suite) and the modified Grain method.

Key value for chemical safety assessment

Vapour pressure:

0.045 Pa

at the temperature of:

25 °C