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CAS Number: 50598-50-0
SMILES : O=C(OC1(C)C)C(=C1)C
CHEM : 2(5H)-FURANONE, 3,5,5-TRIMETHYL-
MOL FOR: C7 H10 O2
MOL WT : 126.16
------------------------------ 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) = 0.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 221.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.122 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.629e+004
log Kow used: 0.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4523.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-004 atm-m3/mole (1.35E+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: 1.243E-006 atm-m3/mole (1.260E-001 Pa-m3/mole)
VP: 0.122 mm Hg (source: MPBPVP)
WS: 1.63E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.90 (KowWin est)
Log Kaw used: -2.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.165
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6777
Biowin2 (Non-Linear Model) : 0.9727
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8485 (weeks )
Biowin4 (Primary Survey Model) : 3.7412 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7556
Biowin6 (MITI Non-Linear Model): 0.8600
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3615
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): 15.2 Pa (0.114 mm Hg)
Log Koa (Koawin est ): 3.165
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-007
Octanol/air (Koa) model: 3.59E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-006
Mackay model : 1.58E-005
Octanol/air (Koa) model: 2.87E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8856 E-12 cm3/molecule-sec
Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.156 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1.15E-005 (Junge-Pankow, Mackay avg)
2.87E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.78 L/kg (MCI method)
Log Koc: 1.394 (MCI method)
Koc : 22.77 L/kg (Kow method)
Log Koc: 1.357 (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) = -1.8095 days (HL = 0.0155 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.080 (BCF = 1.201)
Log BAF Arnot-Gobas method (upper trophic) = 0.080 (BAF = 1.201)
log Kow used: 0.90 (estimated)
Volatilization from Water:
Henry LC: 0.000133 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.091 hours
Half-Life from Model Lake : 160.6 hours (6.693 days)
Removal In Wastewater Treatment:
Total removal: 8.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.69 percent
Total to Air: 6.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.57 6.18 1000
Water 35.9 360 1000
Soil 62.4 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 281 hr