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CAS Num: 001193-79-9

SMILES : o1c(C(=O)C)ccc1C

CHEM : 2-ACETYL-5-METHYLFURAN

MOL FOR: C7 H8 O2

MOL WT : 124.14

------------------------------ 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) = 1.34

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

Boiling Pt (deg C): 174.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 0.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.26 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 167 (Mean VP of Antoine & Grain methods)

BP (exp database): 100-101 @ 25 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 6908

log Kow used: 1.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20706 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.08E-005 atm-m3/mole (1.09E+000 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: 2.979E-005 atm-m3/mole (3.019E+000 Pa-m3/mole)

VP: 1.26 mm Hg (source: MPBPVP)

WS: 6.91E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.34 (KowWin est)

Log Kaw used: -3.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.695

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7499

Biowin2 (Non-Linear Model) : 0.7974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8275 (weeks )

Biowin4 (Primary Survey Model) : 3.5779 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5189

Biowin6 (MITI Non-Linear Model): 0.5847

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1980

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): 152 Pa (1.14 mm Hg)

Log Koa (Koawin est ): 4.695

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

Mackay model : 1.97E-008

Octanol/air (Koa) model: 1.22E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.13E-007

Mackay model : 1.58E-006

Octanol/air (Koa) model: 9.73E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.6198 E-12 cm3/molecule-sec

Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.328 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.15E-006 (Junge-Pankow, Mackay avg)

9.73E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 45.64 L/kg (MCI method)

Log Koc: 1.659 (MCI method)

Koc : 72.76 L/kg (Kow method)

Log Koc: 1.862 (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 = -0.032 (BCF = 0.9288 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1111 days (HL = 0.07744 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.583)

Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.583)

log Kow used: 1.34 (estimated)

Volatilization from Water:

Henry LC: 1.08E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 61.54 hours (2.564 days)

Half-Life from Model Lake : 764.8 hours (31.86 days)

Removal In Wastewater Treatment:

Total removal: 2.53 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 0.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.333 2.66 1000

Water 31.3 360 1000

Soil 68.3 720 1000

Sediment 0.116 3.24e+003 0

Persistence Time: 404 hr

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