SMILES : O=C(c(oc(c1ccc2)c2)c1)C
CHEM : Ethanone, 1-(2-benzofuranyl)-
CAS NUM: 001646-26-0
MOL FOR: C10 H8 O2
MOL WT : 160.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 270.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00306 (Modified Grain method)
MP (exp database): 76 deg C
Subcooled liquid VP: 0.00933 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1415
log Kow used: 1.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1586.7 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.56E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.558E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.97 (KowWin est)
Log Kaw used: -4.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.378
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6781
Biowin2 (Non-Linear Model) : 0.5698
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8227 (weeks )
Biowin4 (Primary Survey Model) : 3.5944 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3949
Biowin6 (MITI Non-Linear Model): 0.3442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1125
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): 1.24 Pa (0.00933 mm Hg)
Log Koa (Koawin est ): 6.378
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.41E-006
Octanol/air (Koa) model: 5.86E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.71E-005
Mackay model : 0.000193
Octanol/air (Koa) model: 4.69E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.1043 E-12 cm3/molecule-sec
Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.764 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 278.1
Log Koc: 2.444
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = -0.022 (BCF = 0.9509)
log Kow used: 1.97 (estimated)
Volatilization from Water:
Henry LC: 9.56E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1166 hours (48.6 days)
Half-Life from Model Lake : 8576 hours (357.3 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.12 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.782 7.53 1000
Water 31.9 360 1000
Soil 67.2 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 420 hr