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CAS Number: 1708-31-2
SMILES : O1CC(C)=CC1
CHEM : FURAN, 2,5-DIHYDRO-3-METHYL-
MOL FOR: C5 H8 O1
MOL WT : 84.12
------------------------------ 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) = 1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 95.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -65.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 52.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.01E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.059e+004
log Kow used: 1.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54521 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.23E-004 atm-m3/mole (9.36E+001 Pa-m3/mole)
Group Method: 2.13E-004 atm-m3/mole (2.16E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.498E-004 atm-m3/mole (5.570E+001 Pa-m3/mole)
VP: 52.6 mm Hg (source: MPBPVP)
WS: 1.06E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.27 (KowWin est)
Log Kaw used: -1.423 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.693
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3601
Biowin2 (Non-Linear Model) : 0.1659
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
Biowin4 (Primary Survey Model) : 3.7166 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5094
Biowin6 (MITI Non-Linear Model): 0.6251
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1857
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): 6.71E+003 Pa (50.3 mm Hg)
Log Koa (Koawin est ): 2.693
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.47E-010
Octanol/air (Koa) model: 1.21E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.62E-008
Mackay model : 3.58E-008
Octanol/air (Koa) model: 9.68E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.3287 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.361 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.6E-008 (Junge-Pankow, Mackay avg)
9.68E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.25 L/kg (MCI method)
Log Koc: 1.237 (MCI method)
Koc : 34.43 L/kg (Kow method)
Log Koc: 1.537 (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 = 0.504 (BCF = 3.194 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8495 days (HL = 0.1414 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.404 (BCF = 2.536)
Log BAF Arnot-Gobas method (upper trophic) = 0.404 (BAF = 2.536)
log Kow used: 1.27 (estimated)
Volatilization from Water:
Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.457 hours
Half-Life from Model Lake : 114.6 hours (4.776 days)
Removal In Wastewater Treatment:
Total removal: 11.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.68 percent
Total to Air: 9.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.203 0.518 1000
Water 41.7 360 1000
Soil 58 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 222 hr