SMILES : Cc1c(occ1)C(=O)CC(C)C
CHEM : 3-methyl-1-(3-methylfuran-2-yl)butan-1-one
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 222.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.116 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 291.3
log Kow used: 2.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1137.8 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.53E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.709E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.74 (KowWin est)
Log Kaw used: -2.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7299
Biowin2 (Non-Linear Model) : 0.6841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7345 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5172 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3928
Biowin6 (MITI Non-Linear Model): 0.3720
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4174
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): 14.4 Pa (0.108 mm Hg)
Log Koa (Koawin est ): 5.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-007
Octanol/air (Koa) model: 1.3E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-006
Mackay model : 1.67E-005
Octanol/air (Koa) model: 1.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.2800 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.219 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 228.2
Log Koc: 2.358
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 = 0.572 (BCF = 3.731)
log Kow used: 2.74 (estimated)
Volatilization from Water:
Henry LC: 2.53E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 48.52 hours (2.022 days)
Half-Life from Model Lake : 447.9 hours (18.66 days)
Removal In Wastewater Treatment:
Total removal: 5.31 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.85 percent
Total to Air: 1.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.146 2.44 1000
Water 19.9 900 1000
Soil 79.7 1.8e+003 1000
Sediment 0.259 8.1e+003 0
Persistence Time: 918 hr