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CAS Number: 65330-49-6
SMILES : CCOC1=C(OC(C1(=O))C)C
CHEM : 4-ethoxy-2,5-dimethylfuran-3-one
MOL FOR: C8 H12 O3
MOL WT : 156.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0696 (Modified Grain method)
VP (Pa, 25 deg C) : 9.27 (Modified Grain method)
Subcooled liquid VP: 0.0981 mm Hg (25 deg C, Mod-Grain method)
: 13.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8071
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2071e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-005 atm-m3/mole (1.05E+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: 1.772E-006 atm-m3/mole (1.796E-001 Pa-m3/mole)
VP: 0.0696 mm Hg (source: MPBPVP)
WS: 8.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (KowWin est)
Log Kaw used: -3.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0147
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8142 (weeks )
Biowin4 (Primary Survey Model) : 3.5807 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4313
Biowin6 (MITI Non-Linear Model): 0.2678
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2436
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): 13.1 Pa (0.0981 mm Hg)
Log Koa (Koawin est ): 4.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E-007
Octanol/air (Koa) model: 7.43E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.28E-006
Mackay model : 1.83E-005
Octanol/air (Koa) model: 5.94E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.8301 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.714 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec
Half-Life = 0.040 Days (at 7E11 mol/cm3)
Half-Life = 58.030 Min
Fraction sorbed to airborne particulates (phi):
1.33E-005 (Junge-Pankow, Mackay avg)
5.94E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 35.77 L/kg (Kow method)
Log Koc: 1.553 (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 = 0.398 (BCF = 2.498 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0517 days (HL = 0.08879 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.286 (BCF = 1.933)
Log BAF Arnot-Gobas method (upper trophic) = 0.286 (BAF = 1.933)
log Kow used: 1.11 (estimated)
Volatilization from Water:
Henry LC: 1.04E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 71.63 hours (2.985 days)
Half-Life from Model Lake : 886.2 hours (36.93 days)
Removal In Wastewater Treatment:
Total removal: 2.47 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0899 0.577 1000
Water 40.4 360 1000
Soil 59.4 720 1000
Sediment 0.091 3.24e+003 0
Persistence Time: 352 hr