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CAS Number: 4151-33-1
SMILES : KOC(=O)C(=O)C
CHEM : Propanoic acid, 2-oxo-, potassium salt
MOL FOR: C3 H3 O3 K1
MOL WT : 126.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.88E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.84E-006 (Modified Grain method)
Subcooled liquid VP: 1.86E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000248 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.67e+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 : Incomplete
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: 9.760E-015 atm-m3/mole (9.889E-010 Pa-m3/mole)
VP: 5.88E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7783
Biowin2 (Non-Linear Model) : 0.9169
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3692 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1063 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6317
Biowin6 (MITI Non-Linear Model): 0.7572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9433
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): 0.000248 Pa (1.86E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0121
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.304
Mackay model : 0.492
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1020 E-12 cm3/molecule-sec
Half-Life = 104.863 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.398 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.001359 L/kg (Kow method)
Log Koc: -2.867 (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) = -1.9976 days (HL = 0.01006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8948)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8948)
log Kow used: -1.24 (estimated)
Volatilization from Water:
Henry LC: 9.76E-015 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6.738E+010 hours (2.807E+009 days)
Half-Life from Model Lake : 7.35E+011 hours (3.063E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.32e-007 2.52e+003 1000
Water 33.5 208 1000
Soil 66.5 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 391 hr