4-Octanol, 3-amino-

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Modelled data, well conducted and results considered accurate

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Report date:

2009

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

Level III model version 2.80

Release year:

2 004

Media:

other: air-sediment-soil-water

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

482-070-6

EC Name:

-

Cas Number:

1001354-72-8

Molecular formula:

C8-H19-N-O

IUPAC Name:

(3R,4R)-3-aminooctan-4-ol; (3R,4S)-3-aminooctan-4-ol; (3S,4R)-3-aminooctan-4-ol; (3S,4S)-3-aminooctan-4-ol

Study design

Test substance input data:

- Molar mass: 145.3
- Data temperature: 25 C
- Water solubility: 43,000 mg/L
- Vapour pressure: 5.8 Pa
- log Pow: 1.3
- Mineral matter - water partition coefficient
- Melting point: 21.5 C
- Reaction half-life estimates for
- Air: 6 hr
- Water: 360 hr
- Soil: 720 hr
- Sediment: 720 hr
- Suspended sediment: 1 x 10E11
- Aerosols: 1 x 10E11
- Aquatic biota: 1 x 10E11

Results and discussion

Percent distribution in media

Air (%):

0.1

Water (%):

99.9

Soil (%):

0.1

Sediment (%):

0.1

Other distribution results:

Reported distribution based on emission scenario for 1000 kg/hr to water. This is the most probable emission route based on physical properties and use patterns.

Any other information on results incl. tables

Level III: Predicted distribution of 3-amino-4-octanol among air, water, soil, and sediments

Emission Scenario	Percentage and amount distributed to				Residence Time (days) [without advection in brackets]
	Air	Water	Soil	Sediment
1,000 kg/hr to Air	2.5% 5010 kg	26.7% 54100 kg	70.8% 1.43 x 10^5kg	<0.1% 24 kg	8.4 [ 10]
1,000 kg/hr to Water	<0.1% 3 kg	99.9% 3.42 x 10^5 kg	<0.1% 97 kg	<0.1 % 152 kg	14 [22]
1,000 kg/hr to Soil	<0.1% 384 kg	25.6% 1.66 x 10^5kg	74.3% 4.80 x 10^5kg	<0.1% 74 kg	27 [33]
1,000 kg/hr simultaneously to Air, Water, and Soil	0.5% 5400 kg	47.2% 5.61 x 10^5kg	52.4% 6.23 x 10^5kg	<0.1% 250 kg	17 [22]

Highlighted scenario indicates most probable emission route, based on physical properties and use patterns.

 

 

Applicant's summary and conclusion

Executive summary:

The environmental distribution and transport of 3-amino-4-octanol between environmental compartments (air, water, soil, and sediments) was predicted using a Level III fugacity model. Input values required by the model include molecular weight, melting point, water solubility, vapor pressure, and octanol/water partition coefficient.  In addition to these parameters, the model requires input of measured or estimated half-lives for reaction in air, water, soil, and sediments. The model incorporates transport rates into and between environmental compartments, and allows for losses of the compound due to advection or degradation processes. 

 

This substance has high water solubility, a very low vapor pressure, and low log K_ow. The substance therefore has a low potential for adsorption to soil or sediments, and a low potential to volatilize from water or soil to the atmosphere. If released to air, the substance will react with hydroxyl radicals. If released directly to water, the most probable emission route based on physical properties and use patterns, most of the substance will remain in the water compartment and is expected to be biodegraded. If released to soil, the substance is expected to be biodegraded. These modeling calculations, and associated input emission rates and output environmental concentrations, are intended solely to illustrate potential for distribution and transport of the substance among environment compartments. These results are not intended for use in derivation of predicted environmental concentrations (PEC) for specific compartments and/or use patterns.