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CAS Number: 601-75-2
SMILES : CCC(C(=O)(O))C(=O)(O)
CHEM : Ethylmalonic acid
MOL FOR: C5 H8 O4
MOL WT : 132.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000524 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0699 (Modified Grain method)
MP (exp database): 114 deg C
BP (exp database): 180 @ 0.05 mm Hg deg C
Subcooled liquid VP: 0.00396 mm Hg (25 deg C, Mod-Grain method)
: 0.528 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.342e+005
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.12e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2061e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.18E-012 atm-m3/mole (7.27E-007 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: 2.098E-010 atm-m3/mole (2.126E-005 Pa-m3/mole)
VP: 0.000524 mm Hg (source: MPBPVP)
WS: 4.34E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -9.532 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.192
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8300
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6364 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4283 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6806
Biowin6 (MITI Non-Linear Model): 0.7908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9902
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): 0.528 Pa (0.00396 mm Hg)
Log Koa (Koawin est ): 9.192
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.68E-006
Octanol/air (Koa) model: 0.000382
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000205
Mackay model : 0.000454
Octanol/air (Koa) model: 0.0296
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.6983 E-12 cm3/molecule-sec
Half-Life = 2.892 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 34.705 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00033 (Junge-Pankow, Mackay avg)
0.0296 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.82 L/kg (MCI method)
Log Koc: 1.108 (MCI method)
Koc : 0.9282 L/kg (Kow method)
Log Koc: -0.032 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1407 days (HL = 0.07233 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.9296)
Log BAF Arnot-Gobas method (upper trophic) = -0.032 (BAF = 0.9296)
log Kow used: -0.34 (estimated)
Volatilization from Water:
Henry LC: 7.18E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.373E+007 hours (3.905E+006 days)
Half-Life from Model Lake : 1.022E+009 hours (4.26E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000234 69.4 1000
Water 27.1 208 1000
Soil 72.8 416 1000
Sediment 0.0599 1.87e+003 0
Persistence Time: 419 hr