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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable calculation method

Data source

Reference
Reference Type:
other: Mackay calculation
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level I Version 3.0
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
1,8-diazabicyclo[5.4.0]undec-7-ene
EC Number:
229-713-7
EC Name:
1,8-diazabicyclo[5.4.0]undec-7-ene
Cas Number:
6674-22-2
Molecular formula:
C9H16N2
IUPAC Name:
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:

- Molar mass: 152.24 g/mol
- Data temperature: 25 °C
- Water solubility: 1.0E+06 g/m³ (measured @23°C; BASF, 2013; report no. 11L00314)
- Vapour pressure: 2.67 Pa (@ 25 °C, measured; BASF AG, 2013; report no. 11L00314)
- log Pow: -2.2 (@25°C, pH 7.0; BASF AG, 1989; report no. 110187/01)
- Melting point: 40.59°C (MPBPVP v1.43 of EPI Suite v4.10)
- Henry´s law constant: 4.06E-04 Pa*m³/mol (calculated by Mackay Level I)
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.21*
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

* 1.21 kg/m³ at data temperature of 20 °C; 1.19 at data temperature 25 °C

Results and discussion

Percent distribution in media

Water (%):
100

Any other information on results incl. tables

Over time, the uncharged substance will preferentially distribute into the compartment water (100%).

Applicant's summary and conclusion