This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 001646-26-0
SMILES : O=C(c(oc(c1ccc2)c2)c1)C
CHEM : Ethanone, 1-(2-benzofuranyl)-
MOL FOR: C10 H8 O2
MOL WT : 160.17
------------------------------ 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) = 1.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 0.409 (Modified Grain method)
MP (exp database): 76 deg C
Subcooled liquid VP: 0.00933 mm Hg (25 deg C, Mod-Grain method)
: 1.24 Pa (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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.56E-007 atm-m3/mole (9.68E-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: 4.558E-007 atm-m3/mole (4.618E-002 Pa-m3/mole)
VP: 0.00306 mm Hg (source: MPBPVP)
WS: 1.42E+003 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
4.69E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 301.4 L/kg (MCI method)
Log Koc: 2.479 (MCI method)
Koc : 162.3 L/kg (Kow method)
Log Koc: 2.210 (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 = 0.383 (BCF = 2.414 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8799 days (HL = 0.1319 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.915 (BCF = 8.221)
Log BAF Arnot-Gobas method (upper trophic) = 0.915 (BAF = 8.221)
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: 776.4 hours (32.35 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 0.69 7.53 1000
Water 25.5 360 1000
Soil 73.5 720 1000
Sediment 0.333 3.24e+003 0
Persistence Time: 463 hr