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CAS Number: 3710-84-7
SMILES : ON(CC)CC
CHEM : Ethanamine, N-ethyl-N-hydroxy-
MOL FOR: C4 H11 N1 O1
MOL WT : 89.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.43
Log Kow (Exper. database match) = -0.17
Exper. Ref: CITI (2007)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.46 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 462 (Mean VP of Antoine & Grain methods)
MP (exp database): 10 deg C
BP (exp database): 133 deg C
VP (exp database): 3.36E+00 mm Hg (4.48E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.747e+005
log Kow used: -0.17 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1974e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.87E-008 atm-m3/mole (5.95E-003 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: 2.323E-006 atm-m3/mole (2.354E-001 Pa-m3/mole)
VP: 3.46 mm Hg (source: MPBPVP)
WS: 1.75E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.17 (exp database)
Log Kaw used: -5.620 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.450
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7051
Biowin2 (Non-Linear Model) : 0.8511
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0022 (weeks )
Biowin4 (Primary Survey Model) : 3.7191 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5466
Biowin6 (MITI Non-Linear Model): 0.7006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
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): 448 Pa (3.36 mm Hg)
Log Koa (Koawin est ): 5.450
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.7E-009
Octanol/air (Koa) model: 6.92E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.42E-007
Mackay model : 5.36E-007
Octanol/air (Koa) model: 5.53E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.7070 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.533 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.89E-007 (Junge-Pankow, Mackay avg)
5.53E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.47 L/kg (MCI method)
Log Koc: 1.638 (MCI method)
Koc : 6.13 L/kg (Kow method)
Log Koc: 0.787 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2793 days (HL = 0.05256 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9419)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9419)
log Kow used: -0.17 (expkow database)
Volatilization from Water:
Henry LC: 5.87E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9418 hours (392.4 days)
Half-Life from Model Lake : 1.028E+005 hours (4284 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.227 2.54 1000
Water 29.7 360 1000
Soil 70 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 458 hr