SMILES : O1C(=O)C(O)=C(C)C1C
CHEM : 3-hydroxy-4,5-dimethyl-5H-furan-2-one
CAS NUM: 028664-35-9
MOL FOR: C6 H8 O3
MOL WT : 128.13
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = -0.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 288.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000192 (Modified Grain method)
Subcooled liquid VP: 0.00028 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.228e+005
log Kow used: -0.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10773 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.24E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.453E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.44 (KowWin est)
Log Kaw used: -2.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.855
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0195
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2162 (weeks )
Biowin4 (Primary Survey Model) : 4.0213 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8491
Biowin6 (MITI Non-Linear Model): 0.8990
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0210
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): 0.0373 Pa (0.00028 mm Hg)
Log Koa (Koawin est ): 1.855
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E-005
Octanol/air (Koa) model: 1.76E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00289
Mackay model : 0.00639
Octanol/air (Koa) model: 1.41E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.9298 E-12 cm3/molecule-sec
Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.136 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.00464 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -0.44 (estimated)
Volatilization from Water:
Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.32 hours
Half-Life from Model Lake : 165.8 hours (6.909 days)
Removal In Wastewater Treatment:
Total removal: 7.65 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.67 percent
Total to Air: 5.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.949 2.33 1000
Water 53.5 360 1000
Soil 45.5 720 1000
Sediment 0.0982 3.24e+003 0
Persistence Time: 203 hr