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CAS Num: 000102-01-2
SMILES : O=C(Nc(cccc1)c1)CC(=O)C
CHEM : Butanamide, 3-oxo-N-phenyl-
MOL FOR: C10 H11 N1 O2
MOL WT : 177.20
------------------------------ 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) = 1.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 351.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00414 (Modified Grain method)
MP (exp database): 86 deg C
VP (exp database): 5.25E-05 mm Hg (7.00E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000211 mm Hg (25 deg C, exp database VP )
: 0.0281 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7832
log Kow used: 1.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32290 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.15E-012 atm-m3/mole (4.21E-007 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: 9.258E-010 atm-m3/mole (9.381E-005 Pa-m3/mole)
VP: 3.11E-005 mm Hg (source: MPBPVP)
WS: 7.83E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.01 (KowWin est)
Log Kaw used: -9.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.780
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0083
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7529 (weeks )
Biowin4 (Primary Survey Model) : 3.7802 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5202
Biowin6 (MITI Non-Linear Model): 0.5446
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4362
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): 0.0281 Pa (0.000211 mm Hg)
Log Koa (Koawin est ): 10.780
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000107
Octanol/air (Koa) model: 0.0148
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00384
Mackay model : 0.00846
Octanol/air (Koa) model: 0.542
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0439 E-12 cm3/molecule-sec
Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.840 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00615 (Junge-Pankow, Mackay avg)
0.542 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.9 L/kg (MCI method)
Log Koc: 1.143 (MCI method)
Koc : 45.08 L/kg (Kow method)
Log Koc: 1.654 (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 = 0.332 (BCF = 2.147 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8868 days (HL = 0.01298 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.094 (BCF = 1.242)
Log BAF Arnot-Gobas method (upper trophic) = 0.094 (BAF = 1.242)
log Kow used: 1.01 (estimated)
Volatilization from Water:
Henry LC: 4.15E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.878E+008 hours (7.825E+006 days)
Half-Life from Model Lake : 2.049E+009 hours (8.536E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 8.66e-005 19.7 1000
Water 28.7 360 1000
Soil 71.2 720 1000
Sediment 0.0694 3.24e+003 0
Persistence Time: 655 hr