Registration Dossier
Registration Dossier
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EC number: 619-816-9 | CAS number: 128446-33-3
Vapour pressure
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:
- 2 008
- 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 substance name:
- -
- EC Number:
- 451-510-9
- EC Name:
- -
- Cas Number:
- 128446-33-3
- Molecular formula:
- C36H42O12(OH)18-y[(C3H6O)nOH]; y=1-10; n=1-4; y x n = 3,7 (average)
- IUPAC Name:
- Reaction products of .alpha.-cyclodextrin and methyloxirane
- Test material form:
- solid
Constituent 1
- 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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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