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CAS Number: 696-59-3
SMILES : O(C(OC)CC1)C1OC
CHEM : Furan, tetrahydro-2,5-dimethoxy-
MOL FOR: C6 H12 O3
MOL WT : 132.16
------------------------------ 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) = 0.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 151.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.21 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 827 (Mean VP of Antoine & Grain methods)
BP (exp database): 145.7 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.343e+004
log Kow used: 0.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1964e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.79E-008 atm-m3/mole (5.87E-003 Pa-m3/mole)
Group Method: 6.89E-007 atm-m3/mole (6.99E-002 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: 2.021E-005 atm-m3/mole (2.048E+000 Pa-m3/mole)
VP: 6.21 mm Hg (source: MPBPVP)
WS: 5.34E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.27 (KowWin est)
Log Kaw used: -5.626 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3575
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8811 (weeks )
Biowin4 (Primary Survey Model) : 3.6278 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3885
Biowin6 (MITI Non-Linear Model): 0.2045
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2559
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): 761 Pa (5.71 mm Hg)
Log Koa (Koawin est ): 5.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.94E-009
Octanol/air (Koa) model: 1.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-007
Mackay model : 3.15E-007
Octanol/air (Koa) model: 1.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.6468 E-12 cm3/molecule-sec
Half-Life = 0.730 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.763 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.29E-007 (Junge-Pankow, Mackay avg)
1.55E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.819 L/kg (MCI method)
Log Koc: 0.260 (MCI method)
Koc : 6.348 L/kg (Kow method)
Log Koc: 0.803 (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) = -1.1328 days (HL = 0.07366 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.017 (BCF = 1.04)
Log BAF Arnot-Gobas method (upper trophic) = 0.017 (BAF = 1.04)
log Kow used: 0.27 (estimated)
Volatilization from Water:
Henry LC: 5.79E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.163E+004 hours (484.4 days)
Half-Life from Model Lake : 1.269E+005 hours (5289 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.808 17.5 1000
Water 40.4 360 1000
Soil 58.7 720 1000
Sediment 0.0769 3.24e+003 0
Persistence Time: 466 hr