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CAS Num: 004466-24-4
SMILES : o1c(CCCC)ccc1
CHEM : 2-BUTYLFURAN
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 154.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 442 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 124.9
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 169.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-002 atm-m3/mole (1.41E+003 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: 4.330E-003 atm-m3/mole (4.388E+002 Pa-m3/mole)
VP: 3.31 mm Hg (source: MPBPVP)
WS: 125 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -0.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8515
Biowin2 (Non-Linear Model) : 0.9751
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1482 (weeks )
Biowin4 (Primary Survey Model) : 3.8691 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4109
Biowin6 (MITI Non-Linear Model): 0.5137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0827
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): 403 Pa (3.02 mm Hg)
Log Koa (Koawin est ): 3.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.45E-009
Octanol/air (Koa) model: 1.04E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.69E-007
Mackay model : 5.96E-007
Octanol/air (Koa) model: 8.28E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.5143 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.228 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.33E-007 (Junge-Pankow, Mackay avg)
8.28E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 813.1 L/kg (MCI method)
Log Koc: 2.910 (MCI method)
Koc : 857.2 L/kg (Kow method)
Log Koc: 2.933 (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 = 1.899 (BCF = 79.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2045 days (HL = 0.6245 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.111 (BCF = 129.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.111 (BAF = 129.1)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 0.0139 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.184 hours
Half-Life from Model Lake : 106.4 hours (4.432 days)
Removal In Wastewater Treatment:
Total removal: 85.15 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 6.23 percent
Total to Air: 78.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.63 2.46 1000
Water 40.4 360 1000
Soil 56.8 720 1000
Sediment 1.19 3.24e+003 0
Persistence Time: 154 hr