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CAS Num: 000539-52-6
SMILES : o(cc1)cc1CCC=C(C)C
CHEM : FURAN, 3-(4-METHYL-3-PENTENYL)-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 196.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.738 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 98.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 185.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.35
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63.008 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-002 atm-m3/mole (2.57E+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: 7.539E-003 atm-m3/mole (7.638E+002 Pa-m3/mole)
VP: 0.738 mm Hg (source: MPBPVP)
WS: 19.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: 0.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.194
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7307
Biowin2 (Non-Linear Model) : 0.8104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7923 (weeks )
Biowin4 (Primary Survey Model) : 3.5625 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2906
Biowin6 (MITI Non-Linear Model): 0.2538
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2213
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): 89.6 Pa (0.672 mm Hg)
Log Koa (Koawin est ): 4.194
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.35E-008
Octanol/air (Koa) model: 3.84E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.21E-006
Mackay model : 2.68E-006
Octanol/air (Koa) model: 3.07E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 190.1060 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.675 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):
1.94E-006 (Junge-Pankow, Mackay avg)
3.07E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2271 L/kg (MCI method)
Log Koc: 3.356 (MCI method)
Koc : 4503 L/kg (Kow method)
Log Koc: 3.653 (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 = 2.443 (BCF = 277.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2675 days (HL = 1.851 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.725 (BCF = 530.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.726 (BAF = 532.1)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 0.0254 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.279 hours
Half-Life from Model Lake : 116.7 hours (4.863 days)
Removal In Wastewater Treatment:
Total removal: 92.71 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 25.55 percent
Total to Air: 67.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.239 0.434 1000
Water 33.6 360 1000
Soil 63.7 720 1000
Sediment 2.47 3.24e+003 0
Persistence Time: 184 hr