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CAS Number: 483-63-6
SMILES : CC=CC(=O)N(CC)c1c(C)cccc1
CHEM : 2-Butenamide, N-ethyl-N-(2-methylphenyl)-
MOL FOR: C13 H17 N1 O1
MOL WT : 203.29
------------------------------ 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 v1.67 estimate) = 2.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000489 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0651 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 154 @ 13 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 195.3
log Kow used: 2.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 420.38 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-007 atm-m3/mole (1.55E-002 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: 6.697E-007 atm-m3/mole (6.786E-002 Pa-m3/mole)
VP: 0.000489 mm Hg (source: MPBPVP)
WS: 195 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (KowWin est)
Log Kaw used: -5.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.934
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9156
Biowin2 (Non-Linear Model) : 0.9674
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6209 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6913 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3709
Biowin6 (MITI Non-Linear Model): 0.2416
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7655
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0652 Pa (0.000489 mm Hg)
Log Koa (Koawin est ): 7.934
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.6E-005
Octanol/air (Koa) model: 2.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00166
Mackay model : 0.00367
Octanol/air (Koa) model: 0.00168
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.2296 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 41.8896 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.272 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00266 (Junge-Pankow, Mackay avg)
0.00168 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 390.1 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 244.3 L/kg (Kow method)
Log Koc: 2.388 (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 = 1.470 (BCF = 29.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3730 days (HL = 0.4236 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.631 (BCF = 42.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.631 (BAF = 42.76)
log Kow used: 2.73 (estimated)
Volatilization from Water:
Henry LC: 1.53E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5458 hours (227.4 days)
Half-Life from Model Lake : 5.966E+004 hours (2486 days)
Removal In Wastewater Treatment:
Total removal: 3.96 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.84 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.208 5.76 1000
Water 18.5 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.402 8.1e+003 0
Persistence Time: 1.1e+003 hr