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CAS Number: 62-44-2
SMILES : CC(=O)Nc1ccc(OCC)cc1
CHEM : 4-Ethoxyacetanilide
MOL FOR: C10 H13 N1 O2
MOL WT : 179.22
------------------------------ 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) = 1.67
Log Kow (Exper. database match) = 1.58
Exper. Ref: NAKAGAWA,Y ET AL. (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00273 (Modified Grain method)
VP (Pa, 25 deg C) : 0.364 (Modified Grain method)
MP (exp database): 137.5 deg C
BP (exp database): 243.5 deg C
VP (exp database): 6.92E-07 mm Hg (9.23E-005 Pa) at 25 deg C
Subcooled liquid VP: 8.97E-006 mm Hg (25 deg C, exp database VP )
: 0.0012 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2485
log Kow used: 1.58 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 766 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1348.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.85E-010 atm-m3/mole (4.91E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.13E-10 atm-m3/mole (2.16E-005 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: 2.591E-007 atm-m3/mole (2.625E-002 Pa-m3/mole)
VP: 0.00273 mm Hg (source: MPBPVP)
WS: 2.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (exp database)
Log Kaw used: -8.060 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.640
Log Koa (experimental database): 9.590
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0043
Biowin2 (Non-Linear Model) : 0.9955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6908 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8717 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5839
Biowin6 (MITI Non-Linear Model): 0.6246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0687
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): 0.0012 Pa (8.97E-006 mm Hg)
Log Koa (Exp database): 9.590
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00251
Octanol/air (Koa) model: 0.000955
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0831
Mackay model : 0.167
Octanol/air (Koa) model: 0.071
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.5246 E-12 cm3/molecule-sec
Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.324 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.125 (Junge-Pankow, Mackay avg)
0.071 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 40.99 L/kg (MCI method)
Log Koc: 1.613 (MCI method)
Koc : 67.54 L/kg (Kow method)
Log Koc: 1.830 (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 = 0.709 (BCF = 5.123 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0235 days (HL = 0.09474 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.655 (BCF = 4.517)
Log BAF Arnot-Gobas method (upper trophic) = 0.655 (BAF = 4.517)
log Kow used: 1.58 (expkow database)
Volatilization from Water:
Henry LC: 2.13E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.68E+006 hours (1.533E+005 days)
Half-Life from Model Lake : 4.014E+007 hours (1.673E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.00204 14.6 1000
Water 23.1 900 1000
Soil 76.9 1.8e+003 1000
Sediment 0.0889 8.1e+003 0
Persistence Time: 1.42e+003 hr