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CAS Number: 1073-96-7
SMILES : O(C=C(O)C1(=O))C(C)=C1O
CHEM : 4H-PYRAN-4-ONE, 3,5-DIHYDROXY-2-METHYL-
MOL FOR: C6 H6 O4
MOL WT : 142.11
------------------------------ 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) = 1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000203 (Modified Grain method)
Subcooled liquid VP: 8.92E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5507
log Kow used: 1.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 181.17 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.10E-003 atm-m3/mole (8.21E+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: 5.161E-011 atm-m3/mole (5.229E-006 Pa-m3/mole)
VP: 1.52E-006 mm Hg (source: MPBPVP)
WS: 5.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (KowWin est)
Log Kaw used: -0.480 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.850
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6568
Biowin2 (Non-Linear Model) : 0.3416
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1739 (weeks )
Biowin4 (Primary Survey Model) : 3.8696 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7374
Biowin6 (MITI Non-Linear Model): 0.7695
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2994
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): 0.00119 Pa (8.92E-006 mm Hg)
Log Koa (Koawin est ): 1.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00252
Octanol/air (Koa) model: 1.74E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0835
Mackay model : 0.168
Octanol/air (Koa) model: 1.39E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.3310 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.851 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi):
0.126 (Junge-Pankow, Mackay avg)
1.39E-009 (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 : 9.226 L/kg (Kow method)
Log Koc: 0.965 (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 = 0.573 (BCF = 3.744 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4618 days (HL = 0.03453 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.348 (BCF = 2.228)
Log BAF Arnot-Gobas method (upper trophic) = 0.348 (BAF = 2.228)
log Kow used: 1.37 (estimated)
Volatilization from Water:
Henry LC: 0.0081 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.303 hours
Half-Life from Model Lake : 114.2 hours (4.757 days)
Removal In Wastewater Treatment:
Total removal: 76.18 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 0.68 percent
Total to Air: 75.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.84 3.15 1000
Water 86.6 360 1000
Soil 8.41 720 1000
Sediment 0.195 3.24e+003 0
Persistence Time: 72.7 hr