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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Vapour pressure

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
EpiSuite / MPBPWIN

2. MODEL (incl. version number)
EpiSuite 4.1
MPBPWIN version 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cl[Zn--](Cl)(Cl)Cl.CN(CC1=CC=CC=C1)C1=CC=C(C=C1)\N=N\C1=[N+](C)C=NN1C.CN(CC1=CC=CC=C1)C1=CC=C(C=C1)\N=N\C1=[N+](C)C=NN1C
CN(CC1=CC=CC=C1)C1=CC=C(C=C1)\N=N\C1=[N+](C)C=NN1C
Cl[Zn--](Cl)(Cl)Cl.CN(CC1=CC=CC=C1)C1=CC=C(C=C1)\N=N\C1=NN(C)C=[N+]1C.CN(CC1=CC=CC=C1)C1=CC=C(C=C1)\N=N\C1=NN(C)C=[N+]1C
CN(CC1=CC=CC=C1)C1=CC=C(C=C1)\N=N\C1=NN(C)C=[N+]1C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attachment

5. APPLICABILITY DOMAIN
See attachment

6. ADEQUACY OF THE RESULT
See attachment
Principles of method if other than guideline:
Calculation of vapour pressure at 20°C modules embedded in MPBWIN v.1.43
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method.
GLP compliance:
no
Type of method:
other: calculation
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: for Saltform of Constituents 1 and 2
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: for single chromophores

Constituents 1 and 2:

Vapor Pressure Estimations (25 deg C):

(Using BP: 856.41 deg C (estimated))

(Using MP: 349.84 deg C (estimated))

VP: 4E-036 Pa (Antoine Method)

VP: 2.38E-019 Pa (Modified Grain Method)

VP: 1.38E-018 Pa (Mackay Method)

Selected VP: 2.38E-019 Pa (Modified Grain Method)

Subcooled liquid VP: 1.22E-015 Pa (25 deg C, Mod-Grain method)

Single chromophores of constituents 1 and 2:

Vapor Pressure Estimations (25 deg C):

(Using BP: 443.00 deg C (estimated))

(Using MP: 181.75 deg C (estimated))

VP: 1.88E-007 Pa (Antoine Method)

VP: 2.27E-006 Pa (Modified Grain Method)

VP: 5.75E-006 Pa (Mackay Method)

Selected VP: 2.27E-006 Pa (Modified Grain Method)

Subcooled liquid VP: 9.77E-005 Pa (25 deg C, Mod-Grain method)

Conclusions:
The vapour pressure at 25°C was calculated according to the Modified Grain Method to be 2.38E-019 Pa for both constituents of Basic Red 46 tetrachlorozincate and 2.27E-006 Pa for the single chromophores without counter anion.

Description of key information

A vapour pressure of 1E-5 Pa at 20°C was assumed for Chesar.

The vapour pressure at 25°C was calculated according to the Modified Grain Method to be 2.38E-019 Pa for both constituents of Basic Red 46  tetrachlorozincate and 2.27E-006 Pa for the single chromophores without counter anion.

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
20 °C

Additional information

The substance undergoes thermic decomposition before melting/boiling, hence determination of vapour pressure is deemed technically not feasible.