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CAS Num: 000109-89-7
SMILES : N(CC)CC
CHEM : Ethanamine, N-ethyl-
MOL FOR: C4 H11 N1
MOL WT : 73.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.81
Log Kow (Exper. database match) = 0.58
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 68.26 (Adapted Stein & Brown method)
Melting Pt (deg C): -79.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 236 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.14E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -50 deg C
BP (exp database): 55.5 deg C
VP (exp database): 2.37E+02 mm Hg (3.16E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.369e+005
log Kow used: 0.58 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4079e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-005 atm-m3/mole (2.97E+000 Pa-m3/mole)
Group Method: 2.62E-005 atm-m3/mole (2.66E+000 Pa-m3/mole)
Exper Database: 2.55E-05 atm-m3/mole (2.58E+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]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.58 (exp database)
Log Kaw used: -2.982 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8666
Biowin2 (Non-Linear Model) : 0.9561
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0620 (weeks )
Biowin4 (Primary Survey Model) : 3.7855 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6275
Biowin6 (MITI Non-Linear Model): 0.7364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9062
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): 3.16E+004 Pa (237 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-011
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.43E-009
Mackay model : 7.59E-009
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.7070 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.590 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
Not available
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.09 L/kg (MCI method)
Log Koc: 1.433 (MCI method)
Koc : 15.93 L/kg (Kow method)
Log Koc: 1.202 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6010 days (HL = 0.2506 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.101 (BCF = 1.262)
Log BAF Arnot-Gobas method (upper trophic) = 0.101 (BAF = 1.262)
log Kow used: 0.58 (expkow database)
Volatilization from Water:
Henry LC: 2.55E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 20.51 hours
Half-Life from Model Lake : 295.4 hours (12.31 days)
Removal In Wastewater Treatment:
Total removal: 3.23 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 1.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.393 3.18 1000
Water 32.2 360 1000
Soil 67.3 720 1000
Sediment 0.0953 3.24e+003 0
Persistence Time: 403 hr