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REACH

Quaternary ammonium compounds, di-C12-18-alkyldimethyl, chlorides

EC number: 269-924-1 | CAS number: 68391-05-9 This substance is identified by SDA Substance Name: C12-C18 dialkyl dimethyl ammonium chloride and SDA Reporting Number: 16-047-00.

Life Cycle description
Uses advised against

Physical & Chemical properties

Vapour pressure

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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
Temp.:: ca. 25 °C
Vapour pressure:: < 0 Pa
Remarks on result:: other: indicating low volatility
Conclusions:: Using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the vapour pressure of the test substance can be considered to be <1.34E-4 Pa at 25 °C, indicating low volatility.
Executive summary:: The vapour pressure (VP) value for the test substance, C12-18 DAQ was predicted 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 constituents, using SMILES codes as the input parameter. The predicted vapour pressure values for the major constituents (excluding the residual amines/amine chlorides/trimethyl ammonium chlorides) ranged from 1.17E-14 to 1E-08 Pa at 25 °C (US EPA, 2020), indicating low volatility (ECHA, 2017). Regarding the domain evaluation, not all constituents were within the cut-offs defined for VP or its dependent parameter boiling point (BP)), which was predicted. Therefore, the VP predictions can be considered to be less accurate leading to a certain degree of uncertainty. Although the uncertainty with the BP parameter could not be reduced, but the uncertainty in the accuracy of the VP predictions, could be overcome by simplifying and presenting the VP predictions generically as less than cut-off (i.e., <1.3E-4 Pa) instead of the original predictions. This does not impact the interpretation of the VP values as in both cases the predicted VP values indicate low volatility potential. Therefore, using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the VP of the test substance can be considered to be <1.34E-4 Pa at 25 °C, where the predictions are considered to be reliable with restrictions.

Description of key information

The vapour pressure of the test substance was predicted using MPBPWIN v1.44 QSAR model of EPI Suite v4.11 program (US EPA, 2020).

Key value for chemical safety assessment

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

Additional information

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.

Constituents/Carbon chain length	Adjusted conc for QSAR predictions	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	Vapour pressure (Pa) MPBPVP	VP x Xi (Pa) MPBPVP	Domain evaluation
C8, C12	5.00	6.29E-02	1.00E-08	1.53E-12	ID - MW and MP OD - BP and VP
C10, C12	5.00	5.80E-02	1.89E-09	2.66E-13	ID - MW and MP OD - BP and VP
C12, C12	24.00	2.58E-01	3.53E-10	2.21E-13	ID - MW and MP OD - BP and VP
C8, C14	4.00	4.64E-02	1.89E-09	2.13E-13	ID - MW and MP OD - BP and VP
C10, C14	4.00	4.30E-02	3.53E-10	3.68E-14	ID - MW and MP OD - BP and VP
C12, C14	15.00	1.50E-01	6.51E-11	2.37E-14	ID - MW and MP OD - BP and VP
C14, C14	5.00	4.69E-02	1.19E-11	1.35E-15	ID - MW and MP OD - BP and VP
C10, C16	3.00	3.00E-02	6.51E-11	4.74E-15	ID - MW and MP OD - BP and VP
C12, C16	6.00	5.62E-02	1.19E-11	1.62E-15	ID - MW and MP OD - BP and VP
C14, C16	5.00	4.41E-02	2.14E-12	2.29E-16	ID - MW and MP OD - BP and VP
C10, C18	4.00	3.75E-02	1.19E-11	1.08E-15	ID - MW and MP OD - BP and VP
C12, C18	6.00	5.29E-02	2.14E-12	2.74E-16	ID - MW and MP OD - BP and VP
C14, C18	5.00	4.16E-02	3.81E-13	3.84E-17	ID - MW and MP OD - BP and VP
C16, C18	3.00	2.36E-02	6.72E-14	3.85E-18	ID - MW and MP OD - BP and VP
C18, C18	3.00	2.24E-02	1.17E-14	6.36E-19	ID - MW and MP OD - BP and VP
C12, C18'	3.00	2.66E-02	1.64E-12	1.06E-16	ID - MW and MP OD - BP and VP
				2.30E-12

VP - Results
Experimental Database Structure Match: no data

SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCC
CHEM :
MOL FOR: C22 H49 N1		MW
MOL WT : 327.64	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 518.37 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 189.02 deg C (Gold and Ogle Method)
Mean Melt Pt : 269.43 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 221.18 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 518.37 deg C (estimated))
(Using MP: 221.18 deg C (estimated))
VP: 5.67E-013 mm Hg (Antoine Method)
: 7.55E-011 Pa (Antoine Method)
VP: 7.5E-011 mm Hg (Modified Grain Method)
: 1E-008 Pa (Modified Grain Method)
VP: 2.29E-010 mm Hg (Mackay Method)
: 3.05E-008 Pa (Mackay Method)
Selected VP: 7.5E-011 mm Hg (Modified Grain Method)		VP cut off
: 1E-008 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 9.39E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.25E-006 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| 21.98 \| 87.92
Group \| 18 \| -CH2- \| 24.22 \| 435.96
Group \| 1 \| >N< (+5) \| 340.00 \| 340.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1062.06