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Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2009-12-03
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
The vapour pressure was calculated using two different calculation programs. According to “Endpoint specific guidance R.7.1.5.3” SPARC and MPBPWIN are recommended as calculation programs for vapour pressure.
Principles of method if other than guideline:
SPARC and MPBPWIN are recommended as calculation programs for vapour pressure.
Type of method:
other: calculation
Vapour pressure:
0.01 Pa
Remarks on result:
other: CAS 77-99-6, SPARC calculation
Vapour pressure:
0.006 Pa
Remarks on result:
other: CAS 77-99-6, MPBPWIN v1.43 (Modified Grain method)
Key result
Vapour pressure:
4.9 Pa
Remarks on result:
other: CAS 2612-29-5, MPBPWIN v1.43 (Modified Grain method)
Vapour pressure:
2.6 Pa
Remarks on result:
other: CAS 2612-29-5, SPARC calculation
Vapour pressure:
1.4 Pa
Remarks on result:
other: CAS 5187-23-5, MPBPWIN v1.43 (Modified Grain method)
Vapour pressure:
1.3 Pa
Remarks on result:
other: CAS 5187-23-5, SPARC calculation
Transition / decomposition:
no

5-ethyl-5hydroxymethyl-1,3-dioxane (CTF)

CAS 5187-23-5

Vapour pressure (Pa)

SPARC

1.3

MPBPWIN v1.43 (Modified Grain method)

1.4

1,3-propanediol, 2-ethyl (DMP)

CAS 2612-29-5

Vapour pressure (Pa)

SPARC

2.6

MPBPWIN v1.43 (Modified Grain method)

4.9

2-Ethyl-2-hydroxymethyl-1,3-propanediol (TMP)

CAS 77-99-6

Vapour pressure (Pa)

SPARC

0.010

MPBPWIN v1.43 (Modified Grain method)

0.006
Conclusions:
The following vapour pressures were found based on the highest predicted value:
5-ethyl-5 hydroxymethyl-1,3-dioxane (CTF): 1.4 Pa based on MPBPWIN calculation method.
1,3-peopanediol, 2-ethyl (DMP): 4.9 Pa based on MPBPWIN calculation method.
2-ethyl-2-hydroxymethyl-1,3-propanediol (TMP): 0.010 Pa based on SPARC calculation method.
Executive summary:

The vapour pressure was calculated for the three main components using two different calculation programs.

The following vapour pressures were found based on the highest predicted value:

5-ethyl-5 hydroxymethyl-1,3-dioxane (CTF):1.4 Pa based on MPBPWIN calculation method.

1,3-peopanediol, 2-ethyl (DMP): 4.9 Pa based on MPBPWIN calculation method.

2-ethyl-2 -hydroxymethyl-1,3-propanediol (TMP): 0.010 Pa based on SPARC calculation method.

Description of key information

The vapour pressure of the separate main components of Polyol TD are 1.4 Pa (CTF, based on MPBPWIN), 4.9 Pa (DMP, based on MPBPWIN) and 0.010 Pa (TMP, based on SPARC) (Analytical Chemistry, Perstorp Holding AB, 2009).

Key value for chemical safety assessment

Vapour pressure:
4.9 Pa
at the temperature of:
20 °C

Additional information