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CAS Number: 5312-82-3
SMILES : CCCCCCc1ccc(o1)C
CHEM : 2-hexyl-5-methylfuran
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.163 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.082
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7216 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-002 atm-m3/mole (2.74E+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: 8.736E-003 atm-m3/mole (8.852E+002 Pa-m3/mole)
VP: 0.163 mm Hg (source: MPBPVP)
WS: 4.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: 0.043 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.867
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8862
Biowin2 (Non-Linear Model) : 0.9746
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9804 (weeks )
Biowin4 (Primary Survey Model) : 3.7399 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4178
Biowin6 (MITI Non-Linear Model): 0.4716
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1417
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): 20.1 Pa (0.151 mm Hg)
Log Koa (Koawin est ): 4.867
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-007
Octanol/air (Koa) model: 1.81E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-006
Mackay model : 1.19E-005
Octanol/air (Koa) model: 1.45E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 135.6517 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.946 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.65E-006 (Junge-Pankow, Mackay avg)
1.45E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4332 L/kg (MCI method)
Log Koc: 3.637 (MCI method)
Koc : 1.824E+004 L/kg (Kow method)
Log Koc: 4.261 (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 = 2.908 (BCF = 810 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0306 days (HL = 1.073 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.627 (BCF = 423.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.629 (BAF = 425.7)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.344 hours
Half-Life from Model Lake : 122.8 hours (5.116 days)
Removal In Wastewater Treatment:
Total removal: 94.75 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 51.56 percent
Total to Air: 42.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.739 1.89 1000
Water 26.1 360 1000
Soil 69.7 720 1000
Sediment 3.48 3.24e+003 0
Persistence Time: 237 hr