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CAS Num: 001192-62-7

SMILES : O=C(c(occ1)c1)C

CHEM : Ethanone, 1-(2-furanyl)-

MOL FOR: C6 H6 O2

MOL WT : 110.11

------------------------------ 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) = 0.80

Log Kow (Exper. database match) = 0.52

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 153.08 (Adapted Stein & Brown method)

Melting Pt (deg C): -17.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.947 (Modified Grain method)

VP (Pa, 25 deg C) : 126 (Modified Grain method)

MP (exp database): 33 deg C

BP (exp database): 175 deg C

Subcooled liquid VP: 1.12 mm Hg (25 deg C, Mod-Grain method)

: 149 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.91e+004

log Kow used: 0.52 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 61573 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.79E-006 atm-m3/mole (9.92E-001 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: 3.509E-006 atm-m3/mole (3.556E-001 Pa-m3/mole)

VP: 0.947 mm Hg (source: MPBPVP)

WS: 3.91E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.52 (exp database)

Log Kaw used: -3.398 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.918

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7020

Biowin2 (Non-Linear Model) : 0.7295

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9334 (weeks )

Biowin4 (Primary Survey Model) : 3.6667 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5274

Biowin6 (MITI Non-Linear Model): 0.6365

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0783

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): 149 Pa (1.12 mm Hg)

Log Koa (Koawin est ): 3.918

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.01E-008

Octanol/air (Koa) model: 2.03E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.26E-007

Mackay model : 1.61E-006

Octanol/air (Koa) model: 1.63E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.0214 E-12 cm3/molecule-sec

Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.467 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.17E-006 (Junge-Pankow, Mackay avg)

1.63E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.45 L/kg (MCI method)

Log Koc: 1.454 (MCI method)

Koc : 25.6 L/kg (Kow method)

Log Koc: 1.408 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1525 days (HL = 0.07038 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.062 (BCF = 1.152)

Log BAF Arnot-Gobas method (upper trophic) = 0.062 (BAF = 1.152)

log Kow used: 0.52 (expkow database)

Volatilization from Water:

Henry LC: 9.79E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 63.83 hours (2.659 days)

Half-Life from Model Lake : 784.3 hours (32.68 days)

Removal In Wastewater Treatment:

Total removal: 2.40 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.852 6.93 1000

Water 33.8 360 1000

Soil 65.2 720 1000

Sediment 0.102 3.24e+003 0

Persistence Time: 392 hr

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