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CAS Number: 33922-66-6
SMILES : CCCCCCC1C(=O)C=C(O1)C
CHEM : 2-hexyl-5-methylfuran-3-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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00978 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3 (Modified Grain method)
Subcooled liquid VP: 0.0171 mm Hg (25 deg C, Mod-Grain method)
: 2.28 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 185.9
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 203.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.90E-005 atm-m3/mole (4.96E+000 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: 1.262E-005 atm-m3/mole (1.278E+000 Pa-m3/mole)
VP: 0.00978 mm Hg (source: MPBPVP)
WS: 186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -2.698 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.578
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4287
Biowin2 (Non-Linear Model) : 0.1655
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0636 (weeks )
Biowin4 (Primary Survey Model) : 3.8219 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5556
Biowin6 (MITI Non-Linear Model): 0.5189
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1941
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): 2.28 Pa (0.0171 mm Hg)
Log Koa (Koawin est ): 5.578
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-006
Octanol/air (Koa) model: 9.29E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.75E-005
Mackay model : 0.000105
Octanol/air (Koa) model: 7.43E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.8314 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.080 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
7.64E-005 (Junge-Pankow, Mackay avg)
7.43E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.83 L/kg (MCI method)
Log Koc: 1.850 (MCI method)
Koc : 419.9 L/kg (Kow method)
Log Koc: 2.623 (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 = 1.568 (BCF = 36.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5656 days (HL = 0.2719 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.665 (BCF = 46.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.665 (BAF = 46.25)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 4.9E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.51 hours
Half-Life from Model Lake : 304.2 hours (12.68 days)
Removal In Wastewater Treatment:
Total removal: 7.20 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.60 percent
Total to Air: 2.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.225 1.49 1000
Water 28.5 360 1000
Soil 71.2 720 1000
Sediment 0.134 3.24e+003 0
Persistence Time: 387 hr