SMILES : o(c(c(c1)C)CC=C(C)C)c1
CHEM : Furan, 3-methyl-2-(3-methyl-2-butenyl)-
CAS NUM: 015186-51-3
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 4.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 196.78 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.423 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.32
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64.722 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.11E-002 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.827E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (KowWin est)
Log Kaw used: -0.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7854
Biowin2 (Non-Linear Model) : 0.8839
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7175 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4939 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2744
Biowin6 (MITI Non-Linear Model): 0.2107
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0810
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): 51.6 Pa (0.387 mm Hg)
Log Koa (Koawin est ): 4.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E-008
Octanol/air (Koa) model: 5.18E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.1E-006
Mackay model : 4.65E-006
Octanol/air (Koa) model: 4.14E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 217.0536 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.591 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 3.38E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2441
Log Koc: 3.388
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 = 2.582 (BCF = 382.3)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 0.0211 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.632 hours
Half-Life from Model Lake : 116.8 hours (4.866 days)
Removal In Wastewater Treatment:
Total removal: 91.62 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 27.75 percent
Total to Air: 63.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0849 0.415 1000
Water 15.8 900 1000
Soil 77.3 1.8e+003 1000
Sediment 6.81 8.1e+003 0
Persistence Time: 498 hr