Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.

REACH

2-Propenoic acid, reaction products with dipentaerythritol

EC number: 800-838-4 | CAS number: 1384855-91-7

Life Cycle description
Uses advised against

Physical & Chemical properties

Vapour pressure

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference

Endpoint:: vapour pressure
Type of information:: (Q)SAR
Adequacy of study:: weight of evidence
Reliability:: 2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:: results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:: QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain and QPRF.
Qualifier:: according to guideline
Guideline:: other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:: Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
: Key result
Test no.:: #1
Temp.:: ca. 25 °C
Vapour pressure:: < 0 Pa
Remarks on result:: other: 5E-10 (Weighted average vapour pressure estimation using MPBPWIN v.1.44)
Conclusions:: Using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the generic cut-off value of <1.33E-4 Pa has been considered as vapour pressure of the test substance.
Executive summary:: The vapour pressure (VP) of the test substance was estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The vapour pressure range for the constituents were from 1.45E-9 to 1.64E-22 Pa and the weighted average vapour pressure value of the test substance was 5E-10 Pa (US EPA, 2020). Based on calculated value, the test substance is considered as having low volatility property (ECHA, 2017). As the test substance is a UVCB, individual experimental BP values are not available to be used in order to reduce the uncertainty. However, the uncertainty in the VP estimations, which relates to higher chances of error introduction for very low VP estimations below a cut-off, could be overcome by simplifying and presenting these VP estimates generically as less than cut-off (i.e., <1.3E-4 Pa) instead of the original estimates. This does not impact the interpretation of the VP values as in both cases the estimated VP values indicate low volatility potential. Using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the generic cut-off value of <1.33E-4 Pa has been considered as vapour pressure of the test substance. The estimates for the major constituents are reliable with restrictions, and not completely fall within of the applicability domain.

Description of key information

The vapour pressure of the test substance was estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11) (US EPA, 2020).

Key value for chemical safety assessment

Vapour pressure:: 0 Pa
at the temperature of:: 25 °C

Additional information

The vapour pressure (VP) of the test substance was estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. The vapour pressure range for the constituents were from 1.45E-9 to 1.64E-22 Pa and the weighted average vapour pressure value of the test substance was 5E-10 Pa (US EPA, 2020). Based on calculated value, the test substance is considered as having low volatility property (ECHA, 2017). As the test substance is a UVCB, individual experimental BP values are not available to be used in order to reduce the uncertainty. However, the uncertainty in the VP estimations, which relates to higher chances of error introduction for very low VP estimations below a cut-off (as per the MPBPWIN model estimation accuracy section) could be overcome by simplifying and presenting these VP estimates generically as less than cut-off (i.e., <1.33E-4 Pa) instead of the original estimates. This does not impact the interpretation of the VP values as in both cases the estimated VP values indicate low volatility potential.

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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.

Chemical constituents	SMILES	Adjusted composition for QSAR	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	VP (Modified Grain method, Pa at 25˚C from Episuite)	*VP (Pa at 25˚C from Episuite) xi**	Domain evaluation
Dipentaerythritol hexaacrylate (DPHA)	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	30	0.338686605	1.45E-09	4.91E-10	ID - MW and MP OD - BP and VP
Michaël addition of acrylic acid on dipentaerythritol hexaacrylate (DPHA-(AA)n)	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCOC(=O)C=C	9	0.090351165	1.11E-11	1.00E-12	ID - MW and MP OD - BP and VP
Dipentaerythritol pentaacrylate (DPPA)	O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C	21	0.261512596	2.32E-11	6.07E-12	ID - MW and MP OD - BP and VP
Michaël addition of acrylic acid on dipentaerythritol pentaacrylate (DPPA-AA)	O=C(OCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C	4	0.043794375	8.60E-14	3.77E-15	ID - MW and MP OD - BP and VP
Tripentaerythritol octaacrylate (TPOA)	C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C	0.5	0.00405302	1.66E-15	6.73E-18	ID - MW and MP OD - BP and VP
Michaël addition of acrylic acid on tripentaerythritol octaacrylate (TPOA-AA)	C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C	7.5	0.055804121	1.57E-17	8.76E-19	ID - MW and MP OD - BP and VP
Dipentaerythritol tetraacrylate (DPTTA)	O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CO)CO	5	0.069418744	2.51E-11	1.74E-12	ID - MW and MP OD - BP and VP
Michaël adduct of acrylic acid on dipentaerythritol tetraacrylate (DPTTA-AA)	O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)CCOC(=O)C=C)(COC(=O)C=C)CO)CO	1.5	0.01805912	9.96E-14	1.80E-15	ID - MW and MP OD - BP and VP
Sum of several dimers corresponding to Michaël addition of OH function from dipentaerythritol pentaacrylate (DPPA) with acrylic double bonds from e.g. DPPA, DPHA, DPPA-AA, DPHA-AA and DPTA	C=CC(=O)OCC(COCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C	20	0.118320253	1.64E-22	1.94E-23	ID - MP OD - MW, BP and VP
Other constituents	-	1.5	-	-	-	-
					5.00E-10

VP - QSAR predictions
Experimental Database Structure Match: no data

SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O
)C=C
CHEM :
MOL FOR: C28 H34 O13		MW
MOL WT : 578.58	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 551.18 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 272.65 deg C (Adapted Joback Method)
Melting Point: 208.17 deg C (Gold and Ogle Method)
Mean Melt Pt : 240.41 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 221.07 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 551.18 deg C (estimated))
(Using MP: 221.07 deg C (estimated))
VP: 2.03E-014 mm Hg (Antoine Method)
: 2.71E-012 Pa (Antoine Method)
VP: 1.09E-011 mm Hg (Modified Grain Method)
: 1.45E-009 Pa (Modified Grain Method)
VP: 3.32E-011 mm Hg (Mackay Method)
: 4.43E-009 Pa (Mackay Method)
Selected VP: 1.09E-011 mm Hg (Modified Grain Method)		VP cut off
: 1.45E-009 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 1.36E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.81E-007 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 8 \| -CH2- \| 24.22 \| 193.76
Group \| 2 \| >C< \| 4.50 \| 9.00
Group \| 6 \| =CH2 \| 16.44 \| 98.64
Group \| 6 \| =CH- \| 27.95 \| 167.70
Group \| 1 \| -O- (nonring) \| 25.16 \| 25.16