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CAS Num: 000541-50-4
SMILES : CC(=O)CC(=O)(O)
CHEM : Acetoacetic acid
MOL FOR: C4 H6 O3
MOL WT : 102.09
------------------------------ 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) = -0.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 206.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.185 (Modified Grain method)
VP (Pa, 25 deg C) : 24.7 (Modified Grain method)
MP (exp database): 36.5 deg C
Subcooled liquid VP: 0.235 mm Hg (25 deg C, Mod-Grain method)
: 31.4 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: -0.98 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.69E-010 atm-m3/mole (3.73E-005 Pa-m3/mole)
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: 2.485E-008 atm-m3/mole (2.518E-003 Pa-m3/mole)
VP: 0.185 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.98 (KowWin est)
Log Kaw used: -7.821 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7785
Biowin2 (Non-Linear Model) : 0.8518
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3157 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0638 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7572
Biowin6 (MITI Non-Linear Model): 0.8803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5774
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): 31.3 Pa (0.235 mm Hg)
Log Koa (Koawin est ): 6.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-008
Octanol/air (Koa) model: 1.7E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.46E-006
Mackay model : 7.66E-006
Octanol/air (Koa) model: 0.000136
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.1474 E-12 cm3/molecule-sec
Half-Life = 9.322 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 111.866 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.56E-006 (Junge-Pankow, Mackay avg)
0.000136 (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 : 0.6445 L/kg (Kow method)
Log Koc: -0.191 (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) = -1.6307 days (HL = 0.0234 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8984)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8984)
log Kow used: -0.98 (estimated)
Volatilization from Water:
Henry LC: 3.69E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.603E+006 hours (6.68E+004 days)
Half-Life from Model Lake : 1.749E+007 hours (7.287E+005 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 0.0129 224 1000
Water 33.5 208 1000
Soil 66.4 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 391 hr