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CAS Number: 1004-36-0
SMILES : O=C1C=C(C)OC(C)=C1
CHEM : gamma-2,6-Dimethylpyrone
MOL FOR: C7 H8 O2
MOL WT : 124.14
------------------------------ 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) = 1.24
Log Kow (Exper. database match) = 0.10
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 204.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00348 (Modified Grain method)
VP (Pa, 25 deg C) : 0.463 (Modified Grain method)
MP (exp database): 132 deg C
BP (exp database): 251 deg C
Subcooled liquid VP: 0.0411 mm Hg (25 deg C, Mod-Grain method)
: 5.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.957e+004
log Kow used: 0.10 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42376 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.28E-006 atm-m3/mole (8.39E-001 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: 7.144E-009 atm-m3/mole (7.238E-004 Pa-m3/mole)
VP: 0.00348 mm Hg (source: MPBPVP)
WS: 7.96E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.10 (exp database)
Log Kaw used: -3.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.570
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3479
Biowin2 (Non-Linear Model) : 0.0668
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8937 (weeks )
Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4752
Biowin6 (MITI Non-Linear Model): 0.4413
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1192
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): 5.48 Pa (0.0411 mm Hg)
Log Koa (Koawin est ): 3.570
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47E-007
Octanol/air (Koa) model: 9.12E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.98E-005
Mackay model : 4.38E-005
Octanol/air (Koa) model: 7.3E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.1020 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.101 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
3.18E-005 (Junge-Pankow, Mackay avg)
7.3E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.012 L/kg (MCI method)
Log Koc: 0.779 (MCI method)
Koc : 12.17 L/kg (Kow method)
Log Koc: 1.085 (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) = -1.3401 days (HL = 0.0457 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.009 (BCF = 0.9797)
Log BAF Arnot-Gobas method (upper trophic) = -0.009 (BAF = 0.9797)
log Kow used: 0.10 (expkow database)
Volatilization from Water:
Henry LC: 8.28E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 79.92 hours (3.33 days)
Half-Life from Model Lake : 965.3 hours (40.22 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.476 3.12 1000
Water 42.8 360 1000
Soil 56.6 720 1000
Sediment 0.0893 3.24e+003 0
Persistence Time: 345 hr