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Boiling point

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Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1994-04-20 to 1994-06-02
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Remarks:
The study was conducted according to an internationally recognised method, and under GLP. Purity is specified, however batch number is not identified, so the isomers composition could not be retrieved from the notifier. Therefore full validation cannot apply.
Qualifier:
according to
Guideline:
EU Method A.2 (Boiling Temperature)
GLP compliance:
yes (incl. certificate)
Remarks:
UK GLP compliance programme (inspected on 31 January 1994 / signed on 16 March 1994)
Type of method:
distillation method
Specific details on test material used for the study:
Storage condition of test material: metal canister at 4°C in the dark.
Key result
Boiling pt.:
282 - 303 °C
Atm. press.:
ca. 100.4 kPa

Determination 1: Approximately 95% of the test material has a boiling range of 406 to 576 K (atmospheric pressure = 100.42 kPa)

Determination 2: Approximately 98% of the test material has a boiling range of 416 to 575 K (atmospheric pressure = 100.48 kPa)

The substance remains as a clear, pale straw coloured, liquid, no change was observed in the appearance.

Detailed measurements and observations are provided in the experimental report.

They clearly show that if indeed the first drop is observed at ca 410 K, not more than 2 mL were collected up to 540 K, which can therefore be attributed to impurities or minor volatile components. At 562 -565 K, two phases were observed, the lower corresponding to the volume collected in the low range temperatures, and when plotting volume collected vs temperature, the curve significantly increases from this stage, corresponding to distillation of the major components. Therefore, the starting temperature will be considered as the higher temperature at which a single phase was observed, i.e. 558 K in the second determination, but as no observation was made in the first determination between 540 and 562 K, this value will be corrected for the difference of temperature at which the two phases were first observed. The retained starting temperature will then be 558 - 3 = 555 K. Based on the higher slope of the curve, the boiling point of the very major compound (C6) is expected to be ca 572 K (299 °C).

Executive summary:

The boiling range of the test substance was measured under GLP according to EU A2 guideline, distillation method.

Discarding the first minor fraction attributed to volatile impurities or minor components, the result retained was the range starting with formation of two phases observed in the two runs.

The boiling range of the test substance (multi-isomers) is between 282 and 303°C, with major component at ca 299 °C.

Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
1995-02-15 to 1995-02-20
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
The study was designed to measure the vapour pressure, but is suitable to back calculate the boiling point. However, distant extrapolation leads to restrictions on accuracy. Purity and isomers composition are available from the notifier. Therefore full validation cannot apply.
Reason / purpose:
reference to same study
Qualifier:
according to
Guideline:
other: EU Method A.4 (Vapour Pressure)
GLP compliance:
yes (incl. certificate)
Remarks:
UK GLP compliance programme (inspected on 31 January 1994 / signed on 16 March 1994)
Type of method:
other: isoteniscope
Remarks:
reverse calculation
Specific details on test material used for the study:
Storage conditions: metal bottle at room temperature.
Boiling pt.:
286 °C
Atm. press.:
101 325 Pa
Remarks on result:
other: mean of three runs (extrapolated)

Three runs were performed, with individual regression of VP as a function of temperature. The boiling point was estimated from the reverse calculation using the normal VP of 101325 Pa:

Run 1:

Log10VP (Pa) = -2263.675 / T (K) + 9.049

The above yields a (reverse) calculated boiling point at 101325 Pa of 287°C.

Run 2:

Log10VP (Pa) = -2354.323 / T (K) + 9.208

The above yields a (reverse) calculated boiling point at 101325 Pa of 287°C.

Run 3:

Log10VP (Pa) = -2366.434 / T (K) + 9.255

The above yields a calculated boiling point at 101325 Pa of 284°C.

Executive summary:

The vapour pressure of the test substance was measured under GLP according to EU A4 guideline, isoteniscope method.

Three runs were performed, with respectively measurements recorded between 8266 and 57329 Pa. The slope and intercept of the linear relashionship between log VP and 1/T were calculated for each run. The normal boiling point of the test substance was derived from the mean reverse calculation extrapolated at 101325 Pa from these equations.

The boiling point of the test substance is ca 286°C at atmP (extrapolated).

Description of key information

Boiling range (multi-isomers) = 282 to 303°C

Key value for chemical safety assessment

Additional information

A reliable study, conducted according to a recognized EC method and under GLP, is available. Despite restrictions due to substance identification (isomers composition unknown), it is considered as a key study. Excluding some low-boiling impurities or minor components, the change of state occurs within a 21°C-interval, which can be explained by the multi-isomers nature of the substance. The major component was estimated to boil at ca 299°C.

From the vapour pressure study, the relationship log VP = f(T) provided a supporting value of 286°C for the normal boiling point, which is consistent with the above range, and corresponds as expected to the most volatile fraction (lower part of b.p. range).

As the result is expressed as a range, no key value can be retained for purpose of CSA.