This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 20843-07-6
SMILES : Cc1cocc1C
CHEM : 3,4-dimethylfuran
MOL FOR: C6 H8 O1
MOL WT : 96.13
------------------------------ 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) = 2.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 108.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 25.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.46E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 956.1
log Kow used: 2.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1602 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.55E-003 atm-m3/mole (6.63E+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: 3.426E-003 atm-m3/mole (3.472E+002 Pa-m3/mole)
VP: 25.9 mm Hg (source: MPBPVP)
WS: 956 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.46 (KowWin est)
Log Kaw used: -0.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.032
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8111
Biowin2 (Non-Linear Model) : 0.9426
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8370 (weeks )
Biowin4 (Primary Survey Model) : 3.5720 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5255
Biowin6 (MITI Non-Linear Model): 0.6468
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0983
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): 3.27E+003 Pa (24.5 mm Hg)
Log Koa (Koawin est ): 3.032
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.18E-010
Octanol/air (Koa) model: 2.64E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.32E-008
Mackay model : 7.35E-008
Octanol/air (Koa) model: 2.11E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.8810 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.988 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.33E-008 (Junge-Pankow, Mackay avg)
2.11E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 210.1 L/kg (MCI method)
Log Koc: 2.322 (MCI method)
Koc : 136.3 L/kg (Kow method)
Log Koc: 2.135 (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 = 1.288 (BCF = 19.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6709 days (HL = 0.2134 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.342 (BCF = 21.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.342 (BAF = 21.98)
log Kow used: 2.46 (estimated)
Volatilization from Water:
Henry LC: 0.00655 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.088 hours
Half-Life from Model Lake : 94.08 hours (3.92 days)
Removal In Wastewater Treatment:
Total removal: 72.36 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.48 percent
Total to Air: 70.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.74 1.98 1000
Water 51.8 360 1000
Soil 46 720 1000
Sediment 0.512 3.24e+003 0
Persistence Time: 122 hr