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CAS Number: 5192-62-1
SMILES : O=C1C(C)=C(O)C=C(C)O1
CHEM : 2H-Pyran-2-one, 4-hydroxy-3,6-dimethyl-
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = -0.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00441 (Modified Grain method)
Subcooled liquid VP: 7.29E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00971 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.971e+004
log Kow used: -0.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7423 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-007 atm-m3/mole (2.22E-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: 6.804E-011 atm-m3/mole (6.894E-006 Pa-m3/mole)
VP: 3.31E-005 mm Hg (source: MPBPVP)
WS: 8.97E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.04 (KowWin est)
Log Kaw used: -5.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.008
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0137
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1897 (weeks )
Biowin4 (Primary Survey Model) : 4.0040 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8071
Biowin6 (MITI Non-Linear Model): 0.8806
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9080
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): 0.00972 Pa (7.29E-005 mm Hg)
Log Koa (Koawin est ): 5.008
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000309
Octanol/air (Koa) model: 2.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.011
Mackay model : 0.0241
Octanol/air (Koa) model: 2E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.1620 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.281 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
0.0176 (Junge-Pankow, Mackay avg)
2E-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 : 2.666 L/kg (Kow method)
Log Koc: 0.426 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1404 days (HL = 0.007237 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.915)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.915)
log Kow used: -0.04 (estimated)
Volatilization from Water:
Henry LC: 2.19E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3166 hours (131.9 days)
Half-Life from Model Lake : 3.464E+004 hours (1443 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0812 0.612 1000
Water 39.9 360 1000
Soil 59.9 720 1000
Sediment 0.0899 3.24e+003 0
Persistence Time: 374 hr