Zinc dipropionate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
- U.S. Environmental Protection Agency; http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

2. MODEL (incl. version number)
- EPI Suite, Version 4.11, MPBVP v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- SMILES: [Zn](OC(=O)CC)OC(=O)CC
- CAS Number: 557-28-8
- MOL FOR: C6 H10 O4 Zn1
- MOL WT : 211.53

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
-.All of the modules in EPI SuiteTM are generally accepted by the regulatory and regulated community (c.f. e.g. US EPA Science Advisory Board (SAB) Review of the Estimation Programs Interface Suite (EPI SuiteTM), EPA-SAB-07-11, Sepember 7,2007; OECD GUIDANCE ON GROUPING OF CHEMICALS, Series on Testing & Assessment, No. 194, ENV/JM/MONO(2014)4, SECOND EDITION, 14-Apr-2014 and ECHA REACH Guidance Chapter R.6: QSARs and grouping of chemicals, May 2008)

5. APPLICABILITY DOMAIN
- c.f. EPI Suite™, MPBPVB-Help, 7.3. Vapor Pressure. Currently there is no universally accepted definition of model domain. However, the accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values including carboxylates, thus it can be assumed, that criterion applicabaility domain is met.

6. ADEQUACY OF THE RESULT
Information on the substance itself. Column 2 of REACH data requiremt 7.5 states, if the melting point is between 200°C and 300°C, a limit value based on measurement or a recognised calculation method is sufficient. Zinc dipropionate does not have a melting point, but decomposes before melting at a temperture > 240°C. Thus volatisation from the liquid phase is not possible. Volatisation via sublimation is not known for carboxylic acid zinc salts. In view of this, the volatility of this substance can therefore be safely assumed to be negligible and experimental testing is not feasible. Thus, the calulated value is used as replacement value in accordance with 7.5 column 2.

Qualifier:

according to guideline

Guideline:

other: ECHA, May 2008: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, chapter R.6.1.8.5 Computational tools developed by the US-EPA.

Key result

Temp.:

25 °C

Vapour pressure:

0.028 Pa

Remarks on result:

other: QSAR Modified Grain Method

CAS Number: 557-28-8

SMILES : [Zn](OC(=O)CC)OC(=O)CC

CHEM : zinc dipropionate

MOL FOR: C6 H10 O4 Zn1

MOL WT : 211.53

------------------------ SUMMARY MPBVP v1.43 --------------------

Boiling Point: 326.22 deg C (Adapted Stein and Brown Method)

Melting Point: 48.88 deg C (Adapted Joback Method)

Melting Point: 76.82 deg C (Gold and Ogle Method)

Mean Melt Pt : 62.85 deg C (Joback; Gold,Ogle Methods)

Selected MP: 62.85 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 326.22 deg C (estimated))

(Using MP: 62.85 deg C (estimated))

VP: 0.000131 mm Hg (Antoine Method): 0.0174 Pa (Antoine Method)

VP: 0.000213 mm Hg (Modified Grain Method): 0.0284 Pa (Modified Grain Method)

VP: 0.000393 mm Hg (Mackay Method): 0.0524 Pa (Mackay Method)

Selected VP: 0.000213 mm Hg (Modified Grain Method): 0.0284 Pa (Modified Grain Method)

Subcooled liquid VP: 0.00048 mm Hg (25 deg C, Mod-Grain method) : 0.064 Pa (25 deg C, Mod-Grain method)

Description of key information

0.0284 Pa at 25°C

Key value for chemical safety assessment

Vapour pressure:

0.028 Pa

at the temperature of:

25 °C

Additional information

Column 2 of REACH data requiremt 7.5 states, if the melting point is between 200°C and 300°C, a limit value based on measurement or a recognised calculation method is sufficient. Zinc dipropionate does not have a melting point, but decomposes before melting at a temperature > 240°C. Thus volatilisation from the liquid phase is not possible. Volatilisation via sublimation is not known for carboxylic acid zinc salts. In view of this, the volatility of this substance can therefore be safely assumed to be negligible and experimental testing is not feasible. The calculated value is used as replacement value in accordance with 7.5 column 2. Value was calculated using EPI Suite model MPBPVP v1.43 (Modified Grain Method).