4,4'-methylenebis(cyclohexylamine)

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable method of calculation

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2020

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

The fugacity was determined using EQC Level III model as found in EPIWIN v3.20. An experimentally determined value for the partition coefficient was used. Degradation in air, water, soil and sediment was determined from the BIOWIN (ultimate) and the AOPWIN program. Direct photolysis was not considered in this model. Other parameters used were the default values found in EPIWIN.

Release year:

2 000

Media:

other: air - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

4,4'-methylenebis(cyclohexylamine)

EC Number:

217-168-8

EC Name:

4,4'-methylenebis(cyclohexylamine)

Cas Number:

1761-71-3

Molecular formula:

C13H26N2

IUPAC Name:

4,4'-methylenedicyclohexanamine

Details on test material:

no data

Results and discussion

Percent distribution in media

Air (%):

0.06

Water (%):

19.1

Soil (%):

80.5

Sediment (%):

0.3

Other distribution results:

Level III Fugacity Model (Full-Output):
=======================================
Chem Name : 1761-71-3
Molecular Wt: 210.37
Henry's LC : 4.54e-009 atm-m3/mole (Henrywin program)
Vapor Press : 0.00031 mm Hg (Mpbpwin program)
Liquid VP : 0.00144 mm Hg (super-cooled)
Melting Pt : 92.5 deg C (Mpbpwin program)
Log Kow : 2.03 (user-entered)
Soil Koc : 446 (KOCWIN MCI method)

Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0586 2.2 1000
Water 19.1 360 1000
Soil 80.5 720 1000
Sediment 0.341 3.24e+003 0

Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.34e-012 363 11.5 12.1 0.385
Water 4.05e-014 722 375 24.1 12.5
Soil 1.73e-013 1.53e+003 0 50.9 0
Sediment 3.1e-014 1.44 0.134 0.0479 0.00448

Persistence Time: 656 hr
Reaction Time: 754 hr
Advection Time: 5.09e+003 hr
Percent Reacted: 87.1
Percent Advected: 12.9

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 2.203
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.783 (weeks )

Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

Assuming equal emissions to each compartment, Mackay Level III fugacity predictions estimate 80.5, 19.1, 0.3 and 0.06% partitioning in soil, water, sediment and air, respectively. First and second pKa values of 10.24 and 10.37 (25 °C) indicate that the molecule will almost entirely exist as a 2+ cation in the environment. Hence, the distribution into the water, soil and sediment may be underestimated by the model, since the model refers to the uncharged molecule only and does not consider the distribution properties of ionized compounds.