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CAS Number: 10547-84-9
SMILES : O=C1OC(CCCCC)C(C)=C1C
CHEM : 3,4-dimethyl-5-pentylfuran-2(5H)-one
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00192 (Modified Grain method)
VP (Pa, 25 deg C) : 0.256 (Modified Grain method)
Subcooled liquid VP: 0.00236 mm Hg (25 deg C, Mod-Grain method)
: 0.314 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.6
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.87E-004 atm-m3/mole (4.94E+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: 2.867E-006 atm-m3/mole (2.905E-001 Pa-m3/mole)
VP: 0.00192 mm Hg (source: MPBPVP)
WS: 161 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (KowWin est)
Log Kaw used: -1.701 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.661
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9434
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2349 (weeks )
Biowin4 (Primary Survey Model) : 4.0828 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7250
Biowin6 (MITI Non-Linear Model): 0.7953
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5949
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): 0.315 Pa (0.00236 mm Hg)
Log Koa (Koawin est ): 4.661
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.53E-006
Octanol/air (Koa) model: 1.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000344
Mackay model : 0.000762
Octanol/air (Koa) model: 9E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.7707 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.744 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.000553 (Junge-Pankow, Mackay avg)
9E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 328.2 L/kg (MCI method)
Log Koc: 2.516 (MCI method)
Koc : 313.9 L/kg (Kow method)
Log Koc: 2.497 (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 = 1.617 (BCF = 41.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9778 days (HL = 0.1052 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.469 (BCF = 29.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.469 (BAF = 29.43)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 0.000487 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.001 hours
Half-Life from Model Lake : 145.9 hours (6.081 days)
Removal In Wastewater Treatment:
Total removal: 21.87 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 4.72 percent
Total to Air: 17.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.113 0.518 1000
Water 21.6 360 1000
Soil 78 720 1000
Sediment 0.302 3.24e+003 0
Persistence Time: 344 hr