SMILES : o(cc1)c(c1)CCCCC
CHEM : FURAN, 2-PENTYL-
CAS NUM: 003777-69-3
MOL FOR: C9 H14 O1
MOL WT : 138.21
------------------------------ 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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 175.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 41.84
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.908 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.84E-002 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.216E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -0.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.994
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8448
Biowin2 (Non-Linear Model) : 0.9697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1172 (weeks )
Biowin4 (Primary Survey Model) : 3.8489 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4186
Biowin6 (MITI Non-Linear Model): 0.5198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1087
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): 145 Pa (1.09 mm Hg)
Log Koa (Koawin est ): 3.994
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-008
Octanol/air (Koa) model: 2.42E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-007
Mackay model : 1.65E-006
Octanol/air (Koa) model: 1.94E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.9274 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.212 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.2E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1761
Log Koc: 3.246
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 = 2.283 (BCF = 192)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 0.0184 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.491 hours
Half-Life from Model Lake : 112.1 hours (4.67 days)
Removal In Wastewater Treatment:
Total removal: 89.24 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 15.24 percent
Total to Air: 73.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.934 2.42 1000
Water 26 360 1000
Soil 70.6 720 1000
Sediment 2.5 3.24e+003 0
Persistence Time: 238 hr