Isopentylamine

Distribution modelling

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: accepted calculation method

Data source

Reference

Reference Type:

other: computer model estimate

Title:

Unnamed

Year:

2011

Report date:

2011

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

EPI Suite 4.1/Fugacity/Multiple Mackay Level III

Release year:

2 011

Media:

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

Test material

Test material information

Constituent 1

Reference substance name:

Isopentylamine

EC Number:

203-526-0

EC Name:

Isopentylamine

Cas Number:

107-85-7

Molecular formula:

C5H13N

IUPAC Name:

isopentylamine

Details on test material:

- Name of test material (as cited in study report): 1-Butanamaine, 3-methyl-

Study design

Test substance input data:

Values obtained with EPISuite 4.1 were used

SMILES : NCCC(C)C
CHEM : 1-Butanamine, 3-methyl-
MOL FOR: C5 H13 N1
MOL WT : 87.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.25

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 97.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 44.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.93E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 96 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.097e+005
log Kow used: 1.25 (estimated)
no-melting pt equation used

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81296 mg/L

ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-005 atm-m3/mole (2.38E+000 Pa-m3/mole)
Group Method: 2.94E-005 atm-m3/mole (2.98E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.653E-005 atm-m3/mole (4.714E+000 Pa-m3/mole)
VP: 44.5 mm Hg (source: MPBPVP)
WS: 1.1E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -3.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.267
Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8599
Biowin2 (Non-Linear Model) : 0.9469
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0310 (weeks)
Biowin4 (Primary Survey Model) : 3.7653 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5351
Biowin6 (MITI Non-Linear Model): 0.6278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7404
Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.65E+003 Pa (42.4 mm Hg)
Log Koa (Koawin est ): 4.267
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.31E-010
Octanol/air (Koa) model: 4.54E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.92E-008
Mackay model : 4.25E-008
Octanol/air (Koa) model: 3.63E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.8178 E-12 cm3/molecule-sec
Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.583 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.08E-008 (Junge-Pankow, Mackay avg)
3.63E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.78 L/kg (MCI method)
Log Koc: 1.831 (MCI method)
Koc : 39.33 L/kg (Kow method)
Log Koc: 1.595 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.493 (BCF = 3.114 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6216 days (HL = 0.239 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.414 (BCF = 2.596)
Log BAF Arnot-Gobas method (upper trophic) = 0.414 (BAF = 2.596)
log Kow used: 1.25 (estimated)

Volatilization from Water:
Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.55 hours
Half-Life from Model Lake : 291.5 hours (12.15 days)

Removal In Wastewater Treatment:
Total removal: 3.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 1.59 percent
(using 10000 hr Bio P,A,S)

Results and discussion

Percent distribution in media

Air (%):

0.9

Water (%):

28.9

Soil (%):

70.1

Sediment (%):

0.133

Other distribution results:

Figures above relate to emission of equal amounts into air, water and soil. Results for emissions into single compartments are listed below.

Any other information on results incl. tables

Level III Fugacity Model:

Mass Amount   Half-Life   Emissions

(percent)       (hr)      (kg/hr)

Air       0.9             7.17        1000

Water     28.9            360          1000

Soil      70.1            720          1000

Sediment  0.133       3.24e+003   0

Persistence Time: 403 hr

 

Level III Fugacity Model:

Mass Amount   Half-Life   Emissions

(percent)       (hr)      (kg/hr)

Air       81.2           7.17        1000

Water     11.8           360          0

Soil      6.89          720          0

Sediment  0.0544     3.24e+003   0

Persistence Time: 11.5 hr

 

Level III Fugacity Model:

Mass Amount   Half-Life   Emissions

(percent)       (hr)       (kg/hr)

Air       0.249           7.17        0

Water      99.3            360          1000

Soil     0.0211          720          0

Sediment 0.456          3.24e+003   0

Persistence Time: 315 hr

 

Level III Fugacity Model:

Mass Amount   Half-Life   Emissions

(percent)       (hr)      (kg/hr)

Air       0.0885         7.17         0

Water    3.91            360           0

Soil      96              720          1000

Sediment  0.018          3.24e+003    0

Persistence Time: 883 hr

 

Level III Fugacity Model:

Mass Amount   Half-Life   Emissions

(percent)       (hr)      (kg/hr)

Air       3.09           7.17        1000

Water     96.2            360         1000

Soil      0.262           720          0

Sediment  0.442      3.24e+003    0

Persistence Time: 163 hr

 

Level III Fugacity Model:

Mass Amount   Half-Life   Emissions

(percent)       (hr)      (kg/hr)

Air       1.13           7.17        1000

Water     4.01            360          0

Soil      94.8            720         1000

Sediment  0.0185       3.24e+003   0

Persistence Time: 447 hr

 

Level III Fugacity Model:

Mass Amount   Half-Life   Emissions

(percent)       (hr)      (kg/hr)

Air       0.131          7.17         0

Water     29              360         1000

Soil      70.7            720          1000

Sediment  0.133       3.24e+003    0

Persistence Time: 599 hr

Applicant's summary and conclusion

Conclusions:

Emissions into air will distribute to some extent into water (12%) and soil (7% mass amount). Isopentylamine emitted into water will remain in water (99.3%). Substqnce emitted into soil is expected to remain there (96%), low quantities (approx. 4%) may distribute into water.

Executive summary:

Results from Mackay Level III calculations with the fugacity model of EPIWIN Suite 4.1:

 

1.    Emission into air, water and soil at equal amounts (1000 kg/hr each):

The substance will distribute as follows:

	Distribution (%) following emissions into air, water and soil (1000 kg/hr each)
Air	81.2
Water	11.8
Soil	6.89
Sediment	0.0544
Persistence time (hr)	403

 

2. Emissions into single compartments will lead to the following distributions (multiple EPIWin calculation):

Following emissions into air the substance will primarily remain in the air with a short persistence time of 11.5 hours. Some distribution into water (11.8%) and soil (6.89%) is likely to occur.

Following emission into water isopentylamine will almost exclusively remain there,. i.e. distribution is negligible.

Following emissions into soil, 4% of the mass is expected to distribute into water.

Table: Summary of distribution following emission into single compartments (air, water or soil):

Distribution (%)	Emissions (1000 kg/hr) into single compartment
	Air	Water	Soil
Air	81.2	0.249	0.0885
Water	11.8	99.3	3.91
Soil	6.89	0.0211	96
Sediment	0.0544	0.456	0.018
Persistence time (hr)	11.5	315	883