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CAS Number: 22094-23-1
SMILES : O=CC(C)OC(=O)C
CHEM : 1-oxopropan-2-yl acetate
MOL FOR: C5 H8 O3
MOL WT : 116.12
------------------------------ 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) = -0.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.63 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 618 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.559e+005
log Kow used: -0.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6848e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-006 atm-m3/mole (1.54E-001 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: 4.538E-006 atm-m3/mole (4.598E-001 Pa-m3/mole)
VP: 4.63 mm Hg (source: MPBPVP)
WS: 1.56E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.21 (KowWin est)
Log Kaw used: -4.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.997
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1511
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1051 (weeks )
Biowin4 (Primary Survey Model) : 4.1058 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0720
Biowin6 (MITI Non-Linear Model): 0.9866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8055
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): 565 Pa (4.24 mm Hg)
Log Koa (Koawin est ): 3.997
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.31E-009
Octanol/air (Koa) model: 2.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.92E-007
Mackay model : 4.25E-007
Octanol/air (Koa) model: 1.95E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.6605 E-12 cm3/molecule-sec
Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.425 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.08E-007 (Junge-Pankow, Mackay avg)
1.95E-007 (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 : 3.266 L/kg (Kow method)
Log Koc: 0.514 (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) = -2.1137 days (HL = 0.007696 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9085)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9085)
log Kow used: -0.21 (estimated)
Volatilization from Water:
Henry LC: 1.52E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 416.2 hours (17.34 days)
Half-Life from Model Lake : 4630 hours (192.9 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 10.9 1000
Water 46.7 360 1000
Soil 51.8 720 1000
Sediment 0.0874 3.24e+003 0
Persistence Time: 346 hr