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CAS Number: 17678-20-5
SMILES : CC1=C(C(=O)C(O1)CO)O
CHEM : 4-hydroxy-2-(hydroxymethyl)-5-methylfuran-3-one
MOL FOR: C6 H8 O4
MOL WT : 144.13
------------------------------ 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) = 0.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.5E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000733 (Modified Grain method)
Subcooled liquid VP: 2.5E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00333 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.778e+004
log Kow used: 0.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4961.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.37E-007 atm-m3/mole (5.45E-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: 1.805E-011 atm-m3/mole (1.829E-006 Pa-m3/mole)
VP: 5.5E-006 mm Hg (source: MPBPVP)
WS: 5.78E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.77 (KowWin est)
Log Kaw used: -4.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6559
Biowin2 (Non-Linear Model) : 0.3352
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1695 (weeks )
Biowin4 (Primary Survey Model) : 3.8667 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7871
Biowin6 (MITI Non-Linear Model): 0.8052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4383
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): 0.00333 Pa (2.5E-005 mm Hg)
Log Koa (Koawin est ): 5.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0009
Octanol/air (Koa) model: 6.58E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0315
Mackay model : 0.0672
Octanol/air (Koa) model: 5.26E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.8519 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.862 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.0493 (Junge-Pankow, Mackay avg)
5.26E-006 (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 : 4.297 L/kg (Kow method)
Log Koc: 0.633 (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) = -1.7159 days (HL = 0.01923 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.063 (BCF = 1.155)
Log BAF Arnot-Gobas method (upper trophic) = 0.063 (BAF = 1.155)
log Kow used: 0.77 (estimated)
Volatilization from Water:
Henry LC: 5.37E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1310 hours (54.59 days)
Half-Life from Model Lake : 1.439E+004 hours (599.7 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.169 1.27 1000
Water 40 360 1000
Soil 59.7 720 1000
Sediment 0.0901 3.24e+003 0
Persistence Time: 372 hr