SMILES : O=C(OCC)CC(=O)CCC
CHEM : HEXANOIC ACID, 3-OXO-, ETHYL ESTER
CAS NUM: 003249-68-1
MOL FOR: C8 H14 O3
MOL WT : 158.20
------------------------------ 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) = 0.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 209.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.22 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.508e+004
log Kow used: 0.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19508 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.76E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.037E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.78 (KowWin est)
Log Kaw used: -4.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8532
Biowin2 (Non-Linear Model) : 0.9877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9673 (weeks )
Biowin4 (Primary Survey Model) : 3.8262 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9015
Biowin6 (MITI Non-Linear Model): 0.9524
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5609
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): 27.1 Pa (0.203 mm Hg)
Log Koa (Koawin est ): 5.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-007
Octanol/air (Koa) model: 1.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4E-006
Mackay model : 8.87E-006
Octanol/air (Koa) model: 1.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.5503 E-12 cm3/molecule-sec
Half-Life = 1.633 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.595 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec
Kb Half-Life at pH 8: 14.890 days
Kb Half-Life at pH 7: 148.896 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.78 (estimated)
Volatilization from Water:
Henry LC: 2.76E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4006 hours (166.9 days)
Half-Life from Model Lake : 2.923E+004 hours (1218 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.3 39.2 1000
Water 41.6 360 1000
Soil 56 720 1000
Sediment 0.0805 3.24e+003 0
Persistence Time: 418 hr