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CAS Number: 63493-28-7

SMILES : NC(CCC)C

CHEM : 2-Pentanamine, (.+-.)-

MOL FOR: C5 H13 N1

MOL WT : 87.17

------------------------------ EPI SUMMARY (v4.10) --------------------------

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): 52.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.03E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 92 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: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.510E-005 atm-m3/mole (5.583E+000 Pa-m3/mole)

VP: 52.7 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): 6.72E+003 Pa (50.4 mm Hg)

Log Koa (Koawin est ): 4.267

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.46E-010

Octanol/air (Koa) model: 4.54E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.61E-008

Mackay model : 3.57E-008

Octanol/air (Koa) model: 3.63E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.0881 E-12 cm3/molecule-sec

Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.785 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.59E-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: 2.35E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 24.21 hours (1.009 days)

Half-Life from Model Lake : 342.4 hours (14.27 days)

Removal In Wastewater Treatment:

Total removal: 3.18 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 1.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.693 5.57 1000

Water 29 360 1000

Soil 70.2 720 1000

Sediment 0.133 3.24e+003 0

Persistence Time: 407 hr

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