Reaction product of trimethylhexamethylenediisocyanate and (3-mercaptopropyl)trimethoxysilane

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

06/04/2018 - 31/05/2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7950 (Vapor Pressure)

Deviations:

no

GLP compliance:

yes

Type of method:

effusion method: isothermal thermogravimetry

Test material

Test material information

Constituent 1

Reference substance name:

2,4,4 TMDI function group 1 + mercaptan, mono-reacted

IUPAC Name:

2,4,4 TMDI function group 1 + mercaptan, mono-reacted

Constituent 2

Reference substance name:

2,4,4 TMDI function group 2 + mercaptan, mono-reacted

IUPAC Name:

2,4,4 TMDI function group 2 + mercaptan, mono-reacted

Constituent 3

Reference substance name:

2,2,4 TMDI function group 1 + mercaptan, mono-reacted

IUPAC Name:

2,2,4 TMDI function group 1 + mercaptan, mono-reacted

Constituent 4

Reference substance name:

2,2,4 TMDI function group 2 + mercaptan, mono-reacted

IUPAC Name:

2,2,4 TMDI function group 2 + mercaptan, mono-reacted

Constituent 5

Reference substance name:

2,2,4 bi-reacted compound

IUPAC Name:

2,2,4 bi-reacted compound

Constituent 6

Reference substance name:

2,4,4 bi-reacted compound

IUPAC Name:

2,4,4 bi-reacted compound

Constituent 7

Reference substance name:

2,4,4-trimethylhexa-1,6-diyl diisocyanate

EC Number:

239-714-4

EC Name:

2,4,4-trimethylhexa-1,6-diyl diisocyanate

Cas Number:

15646-96-5

Molecular formula:

C11H18N2O2

IUPAC Name:

1,6-diisocyanato-2,4,4-trimethylhexane

Constituent 8

Reference substance name:

2,2,4-trimethylhexa-1,6-diyl diisocyanate

EC Number:

241-001-8

EC Name:

2,2,4-trimethylhexa-1,6-diyl diisocyanate

Cas Number:

16938-22-0

Molecular formula:

C11H18N2O2

IUPAC Name:

1,6-diisocyanato-2,2,4-trimethylhexane

Test material form:

liquid

Specific details on test material used for the study:

Identification: Thio Isocyanate Adduct
Appearance: Colourless liquid
Batch: BZA11014
Store at room temperature under nitrogen
Stable under storage conditions until 21 April 2018 (expiry date)

Results and discussion

Vapour pressure

Vapour pressure 1

Key result

Temp.:

20 °C

Vapour pressure:

>= 0.001 - <= 4.5 Pa

Vapour pressure 2

Key result

Temp.:

25 °C

Vapour pressure:

>= 0.004 - <= 6.4 Pa

Any other information on results incl. tables

An amount of the test item (ca. 9.5 mg) was applied to the surface of a roughened glass plate as a homogeneous layer, and measurements started.

A weight loss was observed at the starting temperature of the study in the range of 30-50 °C, and the observed weight losses allowed calculating the vapour pressure. According to the results of the preliminary test of the melting and boiling point, the fraction of the test item components with this high volatility was minor. The equation of the curve was: log PT = -2673 x 1/T + 9.77 (r = 0.990, n = 6).

Results of the Vapour pressure Isothermal TGA Analysis

Temperature [°C]	Weight loss [µg/min]	νT [g/cm2/h]	log νT	log PT	PT [Pa]
30	4.75328	5.67´10-4	-3.25	0.98	9.6
	4.18426	4.99´10-4	-3.30	0.91	8.1
40	8.14700	9.72´10-4	-3.01	1.28	19
	7.25284	8.66´10-4	-3.06	1.22	16
50	12.1653	1.45´10-3	-2.84	1.50	32
	11.6219	1.39´10-3	-2.86	1.48	30

 

Vapour Pressure of the Test Item (volatile components):

Temperature [°C]	log PT	PT [Pa]	PT [mm Hg]
20	0.65	4.5	3.4´10-2
25	0.81	6.4	4.8´10-2

Weight losses were also determined in the range of 100 °C and 130 °C. The weight losses determined in this range however were not reliable for the determination of the vapour pressure: the vapour pressure regression curve of the log P_Tof the test item as function of the reciprocal temperatures had a correlation coefficient of r < 0.99. The weight losses were compared to those of hexachlorobenzene: at 100 °C and 110 °C, the weight loss of the test item was higher than those of hexachlorobenzene, and at 120 °C and 130 °C the weight loss of the test item was lower than the weight loss of the reference compound. Therefore it was concluded that a part of the test item had a vapour pressure in the range of hexachlorobenzene.

Results of the Vapour pressure Isothermal TGA Analysis

Temperature [°C]	Weight loss [µg/min]	νT [g/cm2/h]	log νT	log PT	PT [Pa]
100	15.4840	1.85´10-3	-2.73	1.64	43
	17.7167	2.11´10-3	-2.67	1.71	52
110	18.5917	2.22´10-3	-2.65	1.74	55
	22.8252	2.72´10-3	-2.56	1.85	71
120	17.5492	2.09´10-3	-2.68	1.71	51
	21.1743	2.53´10-3	-2.60	1.81	65
130	16.8970	2.02´10-3	-2.70	1.69	49
	16.2149	1.94´10-3	-2.71	1.66	46

 

Vapour pressure of a part of the Test Item(less volatile components)

20°C		25°C
[Pa]	[mm Hg]	[Pa]	[mm Hg]
1´10-3	1´10-5	4´10-3	3´10-5

Applicant's summary and conclusion

Conclusions:

The test item is a UVCB with components of very different volatility. The vapour pressure of a part of the test item at 20 °C (293 K) and 25 °C (298 K) was 1x10-3 to 4.5 Pa and 4x10-3 to 6.4 Pa, respectively.

Executive summary:

The vapour pressure of the test item was calculated according to EC Method A.4, OECD 104 and OPPTS 830.7950. The test item is a UVCB with components of very different volatilities. The vapour pressure of a part of the test item at 20 °C (293 K) and 25 °C (298 K) was 1x10^-3 to 4.5 Pa and 4x10^-3 to 6.4 Pa, respectively.