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CAS Num: 000067-64-1
SMILES : O=C(C)C
CHEM : 2-Propanone
MOL FOR: C3 H6 O1
MOL WT : 58.08
------------------------------ 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) = -0.24
Log Kow (Exper. database match) = -0.24
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 44.80 (Adapted Stein & Brown method)
Melting Pt (deg C): -93.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 249 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.32E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -98.3 deg C
BP (exp database): 55.5 deg C
VP (exp database): 2.32E+02 mm Hg (3.09E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.199e+005
log Kow used: -0.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6753e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.96E-005 atm-m3/mole (5.02E+000 Pa-m3/mole)
Group Method: 3.97E-005 atm-m3/mole (4.02E+000 Pa-m3/mole)
Exper Database: 3.50E-05 atm-m3/mole (3.55E+000 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: 8.653E-005 atm-m3/mole (8.768E+000 Pa-m3/mole)
VP: 249 mm Hg (source: MPBPVP)
WS: 2.2E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.24 (exp database)
Log Kaw used: -2.844 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.604
Log Koa (experimental database): 2.310
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7267
Biowin2 (Non-Linear Model) : 0.8495
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0483 (weeks )
Biowin4 (Primary Survey Model) : 3.7417 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6579
Biowin6 (MITI Non-Linear Model): 0.8483
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2850
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): 3.09E+004 Pa (232 mm Hg)
Log Koa (Exp database): 2.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.7E-011
Octanol/air (Koa) model: 5.01E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.5E-009
Mackay model : 7.76E-009
Octanol/air (Koa) model: 4.01E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2040 E-12 cm3/molecule-sec
Half-Life = 52.431 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.63E-009 (Junge-Pankow, Mackay avg)
4.01E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.364 L/kg (MCI method)
Log Koc: 0.374 (MCI method)
Koc : 9.726 L/kg (Kow method)
Log Koc: 0.988 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4496 days (HL = 0.03551 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.929)
Log BAF Arnot-Gobas method (upper trophic) = -0.032 (BAF = 0.929)
log Kow used: -0.24 (expkow database)
Volatilization from Water:
Henry LC: 3.5E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 13.53 hours
Half-Life from Model Lake : 211.5 hours (8.811 days)
Removal In Wastewater Treatment:
Total removal: 3.69 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 1.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 12.3 1.17e+003 1000
Water 42.1 360 1000
Soil 45.5 720 1000
Sediment 0.0813 3.24e+003 0
Persistence Time: 336 hr