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CAS Number: 1456-16-2
SMILES : CCCc1ccc(o1)C
CHEM : 2-methyl-5-propylfuran
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ 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) = 3.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 154.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 442 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 111.9
log Kow used: 3.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 174.52 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-002 atm-m3/mole (1.17E+003 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: 4.833E-003 atm-m3/mole (4.897E+002 Pa-m3/mole)
VP: 3.31 mm Hg (source: MPBPVP)
WS: 112 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (KowWin est)
Log Kaw used: -0.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7978
Biowin2 (Non-Linear Model) : 0.9168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7750 (weeks )
Biowin4 (Primary Survey Model) : 3.5315 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3947
Biowin6 (MITI Non-Linear Model): 0.4532
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0981
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): 404 Pa (3.03 mm Hg)
Log Koa (Koawin est ): 3.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43E-009
Octanol/air (Koa) model: 1.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.68E-007
Mackay model : 5.94E-007
Octanol/air (Koa) model: 1.15E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.4125 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.977 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.31E-007 (Junge-Pankow, Mackay avg)
1.15E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 715.8 L/kg (MCI method)
Log Koc: 2.855 (MCI method)
Koc : 966.4 L/kg (Kow method)
Log Koc: 2.985 (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 = 1.936 (BCF = 86.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4210 days (HL = 0.3793 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.012 (BCF = 102.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.012 (BAF = 102.7)
log Kow used: 3.44 (estimated)
Volatilization from Water:
Henry LC: 0.0115 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.194 hours
Half-Life from Model Lake : 106.5 hours (4.436 days)
Removal In Wastewater Treatment:
Total removal: 82.79 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 7.15 percent
Total to Air: 75.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.27 1.95 1000
Water 39.6 360 1000
Soil 58.1 720 1000
Sediment 1.05 3.24e+003 0
Persistence Time: 157 hr