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CAS Number: 10599-66-3
SMILES : Cc1ccc(o1)C(=C)C
CHEM : 2-methyl-5-(1-methylethenyl)furan
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.43 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.73 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 631 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 133.3
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 291.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.77E-003 atm-m3/mole (4.83E+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: 5.704E-003 atm-m3/mole (5.780E+002 Pa-m3/mole)
VP: 4.73 mm Hg (source: MPBPVP)
WS: 133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -0.710 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7441
Biowin2 (Non-Linear Model) : 0.8642
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8543 (weeks )
Biowin4 (Primary Survey Model) : 3.6029 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4194
Biowin6 (MITI Non-Linear Model): 0.4068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0468
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): 577 Pa (4.33 mm Hg)
Log Koa (Koawin est ): 4.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.2E-009
Octanol/air (Koa) model: 2.88E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.88E-007
Mackay model : 4.16E-007
Octanol/air (Koa) model: 2.31E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.0740 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.850 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.02E-007 (Junge-Pankow, Mackay avg)
2.31E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 614.3 L/kg (MCI method)
Log Koc: 2.788 (MCI method)
Koc : 823.7 L/kg (Kow method)
Log Koc: 2.916 (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 = 1.883 (BCF = 76.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1085 days (HL = 0.7789 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.142 (BCF = 138.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.142 (BAF = 138.8)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 0.00477 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.264 hours
Half-Life from Model Lake : 106.5 hours (4.436 days)
Removal In Wastewater Treatment:
Total removal: 67.41 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 6.94 percent
Total to Air: 60.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.416 0.922 1000
Water 29.8 360 1000
Soil 69.1 720 1000
Sediment 0.695 3.24e+003 0
Persistence Time: 212 hr