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CAS Num: 000589-38-8
SMILES : O=C(CCC)CC
CHEM : 3-Hexanone
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 118.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.16E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -55.5 deg C
BP (exp database): 123.5 deg C
VP (exp database): 1.39E+01 mm Hg (1.85E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.023e+004
log Kow used: 1.24 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.47e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11298 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-004 atm-m3/mole (1.17E+001 Pa-m3/mole)
Group Method: 1.12E-004 atm-m3/mole (1.13E+001 Pa-m3/mole)
Exper Database: 1.25E-04 atm-m3/mole (1.27E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.087E-004 atm-m3/mole (2.115E+001 Pa-m3/mole)
VP: 16.2 mm Hg (source: MPBPVP)
WS: 1.02E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.24 (KowWin est)
Log Kaw used: -2.292 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.532
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7067
Biowin2 (Non-Linear Model) : 0.7565
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9553 (weeks )
Biowin4 (Primary Survey Model) : 3.6810 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6810
Biowin6 (MITI Non-Linear Model): 0.8575
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3630
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): 1.85E+003 Pa (13.9 mm Hg)
Log Koa (Koawin est ): 3.532
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-009
Octanol/air (Koa) model: 8.36E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.85E-008
Mackay model : 1.29E-007
Octanol/air (Koa) model: 6.68E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9024 E-12 cm3/molecule-sec
Half-Life = 1.812 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.746 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.4E-008 (Junge-Pankow, Mackay avg)
6.68E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.68 L/kg (MCI method)
Log Koc: 1.195 (MCI method)
Koc : 64.06 L/kg (Kow method)
Log Koc: 1.807 (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 = 0.484 (BCF = 3.048 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0306 days (HL = 0.09319 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.362 (BCF = 2.301)
Log BAF Arnot-Gobas method (upper trophic) = 0.362 (BAF = 2.301)
log Kow used: 1.24 (estimated)
Volatilization from Water:
Henry LC: 0.000125 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.709 hours
Half-Life from Model Lake : 146.2 hours (6.091 days)
Removal In Wastewater Treatment:
Total removal: 7.75 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 5.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.79 37.2 1000
Water 37.7 360 1000
Soil 55.4 720 1000
Sediment 0.0938 3.24e+003 0
Persistence Time: 279 hr