This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 014360-50-0
SMILES : O=C(c(occ1)c1)CCCCC
CHEM : 1-Hexanone, 1-(2-furanyl)-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 233.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0568 (Modified Grain method)
VP (Pa, 25 deg C) : 7.57 (Modified Grain method)
Subcooled liquid VP: 0.0614 mm Hg (25 deg C, Mod-Grain method)
: 8.19 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 281.5
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 660.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.04E-005 atm-m3/mole (3.08E+000 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: 4.413E-005 atm-m3/mole (4.472E+000 Pa-m3/mole)
VP: 0.0568 mm Hg (source: MPBPVP)
WS: 282 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -2.906 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7837
Biowin2 (Non-Linear Model) : 0.8848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1077 (weeks )
Biowin4 (Primary Survey Model) : 3.8548 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5581
Biowin6 (MITI Non-Linear Model): 0.6589
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1354
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.19 Pa (0.0614 mm Hg)
Log Koa (Koawin est ): 5.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.66E-007
Octanol/air (Koa) model: 1.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.32E-005
Mackay model : 2.93E-005
Octanol/air (Koa) model: 9.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.9906 E-12 cm3/molecule-sec
Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.853 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.13E-005 (Junge-Pankow, Mackay avg)
9.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 328.5 L/kg (MCI method)
Log Koc: 2.516 (MCI method)
Koc : 444 L/kg (Kow method)
Log Koc: 2.647 (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 = 0.903 (BCF = 7.997 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4771 days (HL = 0.3334 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.620 (BCF = 41.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.620 (BAF = 41.7)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 3.04E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 26.15 hours (1.089 days)
Half-Life from Model Lake : 393.3 hours (16.39 days)
Removal In Wastewater Treatment:
Total removal: 5.65 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.94 percent
Total to Air: 1.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.636 5.7 1000
Water 24.4 360 1000
Soil 74.6 720 1000
Sediment 0.342 3.24e+003 0
Persistence Time: 441 hr