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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

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