Tetradecyl chloroformate

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

migrated information: read-across from supporting substance (structural analogue or surrogate)

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:

2012

Report date:

2012

Materials and methods

Model:

calculation according to Mackay, Level I

Calculation programme:

Level I Version 3.00

Release year:

2 004

Media:

air - biota - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

Tetradecanol

EC Number:

204-000-3

EC Name:

Tetradecanol

Cas Number:

112-72-1

IUPAC Name:

112-72-1

Constituent 2

Reference substance name:

tetradecanol

IUPAC Name:

tetradecanol

Study design

Test substance input data:

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

- Molar mass: 214.39 g/mol
- Data temperature: 25 °C
- Water solubility: 0.191 g/m³ (1)
- Vapour pressure: 0.0146 Pa (2)
- log Pow: 6.03 (3)
- Melting point: 39.50°C (4)
- Henry´s law constant: 273 Pa*m³/mol

Data source:
(1) Yalkowsky, SH & He, Y (2003)
(2) Daubert, TE & Danner, RP (1989)
(3) Burkhard, LP et al. (1985b)
(4) PhysProp Database of EPI Suite v4.10

Environmental properties:

Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
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

Results and discussion

Percent distribution in media

Air (%):

3.19

Water (%):

0.563

Soil (%):

47.7

Sediment (%):

48.2

Susp. sediment (%):

0.31

Biota (%):

0.03

Aerosol (%):

0.019

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments air (3.19%), sediment (48.2%) and soil (47.7%). 
However, the model does not consider the ionic structure of the molecule at environmentally conditions. 
Therefore, the model may underestimate the distribution in water. 
    
    
    
    

Over time, the substance will preferentially distribute into the water (98.5%).









  
  
  
  

However, the model does not consider the ionic structure of the molecule at environmentally relevant pH conditions (pH 5 to pH 9; pKa value: 4.35 @ 25 °C). Therefore, the model may underestimate the distribution into water












    




Over time, the substance will preferentially distribute into the water (98.5%).














  




However, the model does not consider the ionic structure of the molecule at environmentally relevant pH conditions (pH 5 to pH 9; pKa value: 4.35 @ 25 °C). Therefore, the model may underestimate the distribution into water














 
    





Over time, the substance will preferentially distribute into the water (98.5%).

















  





However, the model does not consider the ionic structure of the molecule at environmentally relevant pH conditions (pH 5 to pH 9; pKa value: 4.35 @ 25 °C). Therefore, the model may underestimate the distribution into water

















  
    
    






Over time, the substance will preferentially distribute into the water (98.5%).























  
  






However, the model does not consider the ionic structure of the molecule at environmentally relevant pH conditions (pH 5 to pH 9; pKa value: 4.35 @ 25 °C). Therefore, the model may underestimate the distribution into water.
























    








Over time, the substance will preferentially distribute into the water (98.5%).


























  








However, the model does not consider the ionic structure of the molecule at environmentally relevant pH conditions (pH 5 to pH 9; pKa value: 4.35 @ 25 °C). Therefore, the model may underestimate the distribution into water.