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CAS Number: 1708-29-8
SMILES : O(CC=C1)C1
CHEM : Furan, 2,5-dihydro-
MOL FOR: C4 H6 O1
MOL WT : 70.09
------------------------------ 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) = 0.72
Log Kow (Exper. database match) = 0.46
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 72.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -83.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 164 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.18E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 66.5 deg C
VP (exp database): 1.58E+02 mm Hg (2.11E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.477e+004
log Kow used: 0.46 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 95193 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 : 5.89E-004 atm-m3/mole (5.97E+001 Pa-m3/mole)
Group Method: 1.44E-004 atm-m3/mole (1.46E+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: 2.761E-004 atm-m3/mole (2.798E+001 Pa-m3/mole)
VP: 164 mm Hg (source: MPBPVP)
WS: 5.48E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.46 (exp database)
Log Kaw used: -1.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3668
Biowin2 (Non-Linear Model) : 0.1953
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0356 (weeks )
Biowin4 (Primary Survey Model) : 3.7369 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5569
Biowin6 (MITI Non-Linear Model): 0.7161
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1918
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): 2.11E+004 Pa (158 mm Hg)
Log Koa (Koawin est ): 2.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-010
Octanol/air (Koa) model: 2.94E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.14E-009
Mackay model : 1.14E-008
Octanol/air (Koa) model: 2.35E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.6927 E-12 cm3/molecule-sec
Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.015 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
8.27E-009 (Junge-Pankow, Mackay avg)
2.35E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.75 L/kg (MCI method)
Log Koc: 1.031 (MCI method)
Koc : 12.27 L/kg (Kow method)
Log Koc: 1.089 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2085 days (HL = 0.06188 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.046 (BCF = 1.111)
Log BAF Arnot-Gobas method (upper trophic) = 0.046 (BAF = 1.111)
log Kow used: 0.46 (expkow database)
Volatilization from Water:
Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.258 hours
Half-Life from Model Lake : 116.7 hours (4.861 days)
Removal In Wastewater Treatment:
Total removal: 8.45 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.66 percent
Total to Air: 6.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 3.26 1000
Water 43.3 360 1000
Soil 55.5 720 1000
Sediment 0.0988 3.24e+003 0
Persistence Time: 236 hr