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CAS Number: 535-17-1
SMILES : CC(C(=O)O)OC(=O)C
CHEM : 2-acetyloxypropanoic acid
MOL FOR: C5 H8 O4
MOL WT : 132.12
------------------------------ 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) = 0.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.108 (Modified Grain method)
VP (Pa, 25 deg C) : 14.4 (Modified Grain method)
Subcooled liquid VP: 0.12 mm Hg (25 deg C, Mod-Grain method)
: 16 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.05e+005
log Kow used: 0.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0291e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-008 atm-m3/mole (1.24E-003 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: 9.159E-008 atm-m3/mole (9.280E-003 Pa-m3/mole)
VP: 0.108 mm Hg (source: MPBPVP)
WS: 2.05E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.04 (KowWin est)
Log Kaw used: -6.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.339
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9315
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4120 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2717 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7941
Biowin6 (MITI Non-Linear Model): 0.9030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8697
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): 16 Pa (0.12 mm Hg)
Log Koa (Koawin est ): 6.339
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.88E-007
Octanol/air (Koa) model: 5.36E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-006
Mackay model : 1.5E-005
Octanol/air (Koa) model: 4.29E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.0574 E-12 cm3/molecule-sec
Half-Life = 3.498 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 41.980 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.09E-005 (Junge-Pankow, Mackay avg)
4.29E-005 (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 : 1.295 L/kg (Kow method)
Log Koc: 0.112 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days
Kb Half-Life at pH 7: 2.418 years
(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) = -1.9433 days (HL = 0.0114 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.9299)
Log BAF Arnot-Gobas method (upper trophic) = -0.032 (BAF = 0.9299)
log Kow used: 0.04 (estimated)
Volatilization from Water:
Henry LC: 1.23E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.471E+004 hours (2280 days)
Half-Life from Model Lake : 5.97E+005 hours (2.487E+004 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 0.407 84 1000
Water 33.9 208 1000
Soil 65.6 416 1000
Sediment 0.0599 1.87e+003 0
Persistence Time: 379 hr