SMILES : o1c(C)ccc1C
CHEM : Furan, 2,5-dimethyl-
CAS NUM: 000625-86-5
MOL FOR: C6 H8 O1
MOL WT : 96.13
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.46
Log Kow (Exper. database match) = 2.24
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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): 49.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -62.8 deg C
BP (exp database): 93.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1466
log Kow used: 2.24 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1602 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.55E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.262E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.24 (exp database)
Log Kaw used: -0.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.812
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): 6.31E+003 Pa (47.3 mm Hg)
Log Koa (Koawin est ): 2.812
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.76E-010
Octanol/air (Koa) model: 1.59E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.72E-008
Mackay model : 3.81E-008
Octanol/air (Koa) model: 1.27E-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): 2.76E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 235.3
Log Koc: 2.372
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.025 (BCF = 10.59)
log Kow used: 2.24 (expkow database)
Volatilization from Water:
Henry LC: 0.00655 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.996 hours
Half-Life from Model Lake : 94.08 hours (3.92 days)
Removal In Wastewater Treatment:
Total removal: 72.30 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.16 percent
Total to Air: 71.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.42 1.94 1000
Water 70.6 360 1000
Soil 26.6 720 1000
Sediment 0.334 3.24e+003 0
Persistence Time: 89.2 hr