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CAS Number: 547-64-8
SMILES : O=C(OC)C(O)C
CHEM : Propanoic acid, 2-hydroxy-, methyl ester
MOL FOR: C4 H8 O3
MOL WT : 104.11
------------------------------ 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) = -0.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 144.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.81 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 241 (Mean VP of Antoine & Grain methods)
MP (exp database): -66 deg C
BP (exp database): 144.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.67 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: DEAN,JA (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.63E-005 atm-m3/mole (3.68E+000 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: 2.479E-007 atm-m3/mole (2.512E-002 Pa-m3/mole)
VP: 1.81 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: -0.67 (KowWin est)
Log Kaw used: -2.829 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.159
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0309
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2693 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0559 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8574
Biowin6 (MITI Non-Linear Model): 0.9483
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8157
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): 217 Pa (1.63 mm Hg)
Log Koa (Koawin est ): 2.159
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-008
Octanol/air (Koa) model: 3.54E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.99E-007
Mackay model : 1.1E-006
Octanol/air (Koa) model: 2.83E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.6298 E-12 cm3/molecule-sec
Half-Life = 4.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 48.807 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.01E-007 (Junge-Pankow, Mackay avg)
2.83E-009 (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 : 1.195 L/kg (Kow method)
Log Koc: 0.077 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.183E+000 L/mol-sec
Kb Half-Life at pH 8: 6.781 days
Kb Half-Life at pH 7: 67.808 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.5343 days (HL = 0.002922 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8971)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8971)
log Kow used: -0.67 (estimated)
Volatilization from Water:
Henry LC: 3.63E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.5 hours
Half-Life from Model Lake : 276.4 hours (11.52 days)
Removal In Wastewater Treatment:
Total removal: 3.76 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 1.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.5 91.7 1000
Water 40.7 208 1000
Soil 48.7 416 1000
Sediment 0.072 1.87e+003 0
Persistence Time: 226 hr