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CAS Number: 10504-04-8
SMILES : Cc1cc(c(o1)C)C
CHEM : 2,3,5-trimethylfuran
MOL FOR: C7 H10 O1
MOL WT : 110.16
------------------------------ 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) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 131.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.25 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.23E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 295.2
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 547.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.23E-003 atm-m3/mole (7.32E+002 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: 4.542E-003 atm-m3/mole (4.602E+002 Pa-m3/mole)
VP: 9.25 mm Hg (source: MPBPVP)
WS: 295 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: -0.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.529
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8591
Biowin2 (Non-Linear Model) : 0.9599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7312 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4832 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5170
Biowin6 (MITI Non-Linear Model): 0.5956
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3747
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): 1.14E+003 Pa (8.56 mm Hg)
Log Koa (Koawin est ): 3.529
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E-009
Octanol/air (Koa) model: 8.3E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.49E-008
Mackay model : 2.1E-007
Octanol/air (Koa) model: 6.64E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.53E-007 (Junge-Pankow, Mackay avg)
6.64E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 337.1 L/kg (MCI method)
Log Koc: 2.528 (MCI method)
Koc : 401.1 L/kg (Kow method)
Log Koc: 2.603 (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 = 1.649 (BCF = 44.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7141 days (HL = 0.1931 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.655 (BCF = 45.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.655 (BAF = 45.18)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 0.00723 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.156 hours
Half-Life from Model Lake : 100.6 hours (4.192 days)
Removal In Wastewater Treatment:
Total removal: 74.62 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 3.33 percent
Total to Air: 71.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.889 1.28 1000
Water 47.6 900 1000
Soil 50.6 1.8e+003 1000
Sediment 0.899 8.1e+003 0
Persistence Time: 168 hr