Registration Dossier

Administrative data

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: calculated data, internationally accepted method

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2008
Report Date:
2008

Materials and methods

Principles of method if other than guideline:
The calculation was performed using MPBPWIN v.1.42 (U.S. Environmental Protection Agency)
on a personal computer running Windows XP. The structure is entered into MPBPWIN by
SMILES notations. Vapor Pressure is estimated in MPBPWIN by three methods; all three
methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's
book "Handbook of Chemical Property Estimation Methods", Washington, DC: American
Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and
Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the
Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals,
Volume I, CRC Press, 1985). For solids, a melting point is required to adjust the vapor pressure
from a subcooled (supercooled) liquid to a solid1.
GLP compliance:
no
Type of method:
other: Calculation

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid
Specific details on test material used for the study:
na, calculation

Results and discussion

Vapour pressureopen allclose all
Key result
Vapour pressure:
0 mm Hg
Remarks on result:
other: Cavasol W6 HP with 3 hydroxypropyl-groups
Key result
Vapour pressure:
0 mm Hg
Remarks on result:
other: Cavasol W6 HP with 4 hydroxypropyl-groups

Any other information on results incl. tables

Cavasol W6 HP with 3 hydroxypropyl-groups

Experimental Database Structure Match: no data

SMILES : C1(OC7C(C(C1OC2C(C(C(C(O2)COCC(C)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC

C(C)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O7)O)O)O)O)O)O)O)O)O)O)O)O)CO

CC(C)O

CHEM :

MOL FOR: C45 H78 O33

MOL WT : 1147.10

------------------------ SUMMARY MPBPWIN v1.42 --------------------

Boiling Point: 1501.24 deg C (Adapted Stein and Brown Method)

Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 349.84 deg C (Gold and Ogle Method)

Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)

Selected MP: 349.84 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 1501.24 deg C (estimated))

(Using MP: 349.84 deg C (estimated))

VP: 0 mm Hg (Antoine Method)

VP: 8.5E-052 mm Hg (Modified Grain Method)

VP: 9.79E-040 mm Hg (Mackay Method)

Selected VP: 0 mm Hg (Modified Grain Method)

Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 3 | -CH3 | 21.98 | 65.94

Group | 9 | -CH2- | 24.22 | 217.98

Group | 3 | >CH- | 11.86 | 35.58

Group | 30 | >CH- (ring) | 21.66 | 649.80

Group | 3 | -O- (nonring) | 25.16 | 75.48

Group | 12 | -O- (ring) | 32.98 | 395.76

Group | 3 | -OH (primary) | 88.46 | 265.38

Group | 15 | -OH (secondary) | 80.63 | 1209.45

* | | Equation Constant | | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 3113.55

RESULT- corr | BOILING POINT in deg Kelvin | 1774.40

| BOILING POINT in deg C | 1501.24

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 3 | -CH3 | -5.10 | -15.30

Group | 9 | -CH2- | 11.27 | 101.43

Group | 3 | >CH- | 12.64 | 37.92

Group | 30 | >CH- (ring) | 19.88 | 596.40

Group | 3 | -O- (nonring) | 22.23 | 66.69

Group | 12 | -O- (ring) | 23.05 | 276.60

Group | 3 | -OH (primary) | 44.45 | 133.35

Group | 15 | -OH (secondary) | 44.45 | 666.75

* | | Equation Constant | | 122.50

=============+====================+==========+=========

RESULT | MELTING POINT in deg Kelvin | 1986.34

RESULT-limit| MELTING POINT in deg Kelvin | 623.00

| MELTING POINT in deg C | 349.84

-------------------------------------------------------

Cavasol W6 HP with 4 hydroxypropyl-groups

Experimental Database Structure Match: no data

SMILES : C1(OC7C(C(C1OC2C(C(C(C(O2)COCC(C)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC

C(C)O)OC5C(C(C(C(O5)COCC(C)O)OC6C(C(C(C(O6)CO)O7)O)O)O)O)O)O)O)O)O)O)

O)O)COCC(C)O

CHEM :

MOL FOR: C48 H84 O34

MOL WT : 1205.18

------------------------ SUMMARY MPBPWIN v1.42 --------------------

Boiling Point: 1537.36 deg C (Adapted Stein and Brown Method)

Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 349.84 deg C (Gold and Ogle Method)

Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)

Selected MP: 349.84 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 1537.36 deg C (estimated))

(Using MP: 349.84 deg C (estimated))

VP: 0 mm Hg (Antoine Method)

VP: 3.29E-053 mm Hg (Modified Grain Method)

VP: 7.59E-041 mm Hg (Mackay Method)

Selected VP: 0 mm Hg (Modified Grain Method)

Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 4 | -CH3 | 21.98 | 87.92

Group | 10 | -CH2- | 24.22 | 242.20

Group | 4 | >CH- | 11.86 | 47.44

Group | 30 | >CH- (ring) | 21.66 | 649.80

Group | 4 | -O- (nonring) | 25.16 | 100.64

Group | 12 | -O- (ring) | 32.98 | 395.76

Group | 2 | -OH (primary) | 88.46 | 176.92

Group | 16 | -OH (secondary) | 80.63 | 1290.08

* | | Equation Constant | | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 3188.94

RESULT- corr | BOILING POINT in deg Kelvin | 1810.52

| BOILING POINT in deg C | 1537.36

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 4 | -CH3 | -5.10 | -20.40

Group | 10 | -CH2- | 11.27 | 112.70

Group | 4 | >CH- | 12.64 | 50.56

Group | 30 | >CH- (ring) | 19.88 | 596.40

Group | 4 | -O- (nonring) | 22.23 | 88.92

Group | 12 | -O- (ring) | 23.05 | 276.60

Group | 2 | -OH (primary) | 44.45 | 88.90

Group | 16 | -OH (secondary) | 44.45 | 711.20

* | | Equation Constant | | 122.50

=============+====================+==========+=========

RESULT | MELTING POINT in deg Kelvin | 2027.38

RESULT-limit| MELTING POINT in deg Kelvin | 623.00

| MELTING POINT in deg C | 349.84

-------------------------------------------------------

Applicant's summary and conclusion