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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key 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
EPI Suite 2012

2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: O=C(OCC(CCCC)CC)CCC(=O)OCC(CCCC)CC
CHEM: Butanedioic acid, bis(2-ethylhexyl) ester
MOL FOR: C20 H38 O4
MOL WT: 342.52
BP: 331.22 °C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached supporting information.

5. APPLICABILITY DOMAIN
See attached supporting information.

6. ADEQUACY OF THE RESULT
Calculation was necessary as the vapour pressure of the substance was below the limit of quantification in the experimental study (<10 Pa). The calculated result (0.0488 Pa) is broadly inline with the experimental result. As the substance is a well defined mono-constituent type substance and falls within the applicability domain of the model, the use of the calculated vapour pressure is considered to be acceptable for exposure assessment.
Guideline:
other: Guidance on information requirements and chemical safety assessment, Chapter R.6: QSARs and grouping of chemicals (May 2008, ECHA)
Principles of method if other than guideline:
Calculation by Modified Grain method using EPI Suite v4.00: MPBPVP v1.43 software.
Temp.:
25 °C
Vapour pressure:
0.049 Pa
Remarks on result:
other: Calculated value by Modified Grain method.
Conclusions:
The vapour pressure of the substance has been calculated as 0.0127 Pa at 25°C using the Modified Grain method using the EPI Suite v4.00: MPBPVP v1.43 software.
Executive summary:

The vapour pressure of the substance has been calculated as 0.0127 Pa at 25°C using the Modified Grain method using the EPI Suite v4.00: MPBPVP v1.43 software.

Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
13 December 2012 to 19 December 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
GLP compliance:
yes
Type of method:
static method
Vapour pressure:
< 10 Pa
Remarks on result:
other: Less than the Limit of Quantitation (LOQ) of the test system.

Table 1: Determination of Vapour Pressure (13 December 2012 – Analytical Trial 1) Mean Values and (SD)

Temperature

Temperature (1/K)

Vapour pressure (Pa)

Ln (Pa)

°C

K

35.4

308.55

0.00324

8.84 x 10² (35.5)

6.78 (0.0402)

40.4

313.55

0.00319

1.15 x 10³ (15.3)

7.05 (0.0132)

43.3

316.45

0.00316

1.67 x 10³ (40.4)

7.42 (0.0240)

46.2

319.35

0.00313

1.96 x 10³ (26.5)

7.58 (0.0135)

50.1

323.25

0.00309

2.14 x 10³ (10.0)

7.67 (0.00467)

40.4

313.55

0.00319

3.19 x 10² (5.13)

5.77 (0.0160)

Table 2: Determination of Vapour Pressure (17 December 2012 – Analytical Trial 2) Mean Values and (SD)

Temperature

Temperature (1/K)

Vapour pressure (Pa)

Ln (Pa)

°C

K

35.2

308.35

0.00324

1.21 x 10³ (45.1)

7.10 (0.0375)

40.1

313.25

0.00319

1.91 x 10³ (60.8)

7.55 (0.0321)

43.1

316.25

0.00316

2.43 x 10³ (127)

7.79 (0.0532)

46.0

319.15

0.00313

2.71 x 10³ (78.1)

7.90 (0.0291)

49.9

323.05

0.00310

3.13 x 10³ (36.1)

8.05 (0.0115)

Table 3: Determination of Vapour Pressure (17 December 2012 – Analytical Trial 3) Mean Values and (SD)

Temperature

Temperature (1/K)

Vapour pressure (Pa)

Ln (Pa)

°C

K

35.2

308.35

0.00324

8.91 x 10² (29.7)

6.79 (0.0337)

40.1

313.25

0.00319

1.23 x 10³ (15.3)

7.11 (0.0125)

43.1

316.25

0.00316

1.50 x 10³ (26.5)

7.31 (0.0177)

46.0

319.15

0.00313

1.72 x 10³ (15.3)

7.45 (0.00891)

49.9

323.05

0.00310

2.08 x 10³ (40.4)

7.64 (0.0196)

54.8

327.95

0.00305

2.34 x 10³ (11.5)

7.76 (0.00493)

Table 4: Determination of Vapour Pressure (18 December 2012 – Analytical Trial 4) Mean Values and (SD)

Temperature

Temperature (1/K)

Vapour pressure (Pa)

Ln (Pa)

°C

K

35.2

308.35

0.00324

4.04 x 10² (16.1)

6.00 (0.0400)

40.2

313.35

0.00319

5.80 x 10² (29.3)

6.36 (0.0512)

43.1

316.25

0.00316

8.36 x 10² (32.7)

6.73 (0.0395)

46.0

319.15

0.00313

9.94 x 10² (18.4)

6.90 (0.0186)

49.9

323.05

0.00310

1.17 x 10³ (11.5)

7.07 (0.00987)

Table 5: Determination of Vapour Pressure (18 December 2012 – Analytical Trial 5) Mean Values and (SD)

 Temperature

Temperature (1/K)

Vapour pressure (Pa)

Ln (Pa)

°C

K

35.2

308.35

0.00324

1.15 x 10² (7.81)

4.74 (0.0667)

40.1

313.25

0.00319

1.96 x 10² (24.2)

5.27 (0.121)

45.0

318.15

0.00314

4.65 x 10² (25.4)

6.14 (0.0552)

49.9

323.05

0.00310

6.60 x 10² (13.4)

6.49 (0.0204)

54.7

327.85

0.00305

3.96 x 10³ (5130)

7.67 (1.32)

Table 6: Determination of Vapour Pressure (19 December 2012 – Analytical Trial 6)

Temperature

Temperature (1/K)

Vapour pressure (Pa)

Ln (Pa)

°C

K

35.2

308.35

0.00324

No deflection

Not applicable

40.1

313.25

0.00319

No deflection

Not applicable

49.7

322.85

0.00310

No deflection

Not applicable

59.4

332.55

0.00301

No deflection

Not applicable

69.3

342.45

0.00292

No deflection

Not applicable

35.2

308.35

0.00324

No deflection

Not applicable

Table 7: Vapour Pressure Estimates at 20 and 25 °C

Analytical trial

Date of analysis

Vapour pressure estimate (Pa)

20 °C

25 °C

1

13 December 2012

1.36 x 10²

2.24 x 10²

2

17 December 2012

4.40 x 10²

6.37 x 10²

3

4.04 x 10²

5.40 x 10²

4

18 December 2012

1.16 x 10²

1.78 x 10²

5

8.76

20.2

Conclusions:
Under the conditions of the study, the vapour pressure of the test material was determined to be less than the limit of quantitation (LOQ), 10 Pa, for the test system based upon a final series of observations showing no deflection of the mercury manometer fluid.
Executive summary:

The vapour pressure of the test material was determined in a GLP experiment which was conducted in accordance with the standardised guideline OECD 104 using the static method. Based on observations during vapour pressure testing, it was concluded that the test material holds a considerable amount of gas which must be removed by extensive exposure to vacuum. The vapour pressure for the test material was determined to be less than the limit of quantitation (LOQ), 10 Pa, for the test system based upon a final series of observations showing no deflection of the mercury manometer fluid.

Description of key information

Experimental study conducted according to recognised testing guideline with GLP certification and validated QSAR applicable to the registered substance.

Key value for chemical safety assessment

Vapour pressure:
0.049 Pa
at the temperature of:
25 °C

Additional information

Attempts were made to measure the vapour pressure of the test material in a GLP experiment which was conducted in accordance with the standardised guideline OECD 104 using the static method. Based on observations during vapour pressure testing, it was concluded that the test material holds a considerable amount of gas which must be removed by extensive exposure to vacuum. The vapour pressure for the test material was determined to be less than the limit of quantitation (LOQ), 10 Pa, for the test system based upon a final series of observations showing no deflection of the mercury manometer fluid. This limit value is not considered to provide an accurate indication of the true vapour pressure of the substance and hence this measured limit value is reported as supporting data.

The vapour pressure has therefore also been determined by EPIWIN software using the Modified Grain method. Under this method the vapour pressure is calculated to be 0.0488 Pa at 25°C. This is considered to be a more accurate indication of the vapour pressure of the substance and hence is chosen as the key study.