This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 068555-63-5
SMILES : O=C(OC(C(=O)C=CO1)=C1C)CC
CHEM : 4H-Pyran-4-one, 2-methyl-3-(1-oxopropoxy)-
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ 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) = 1.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 279.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00243 (Modified Grain method)
VP (Pa, 25 deg C) : 0.324 (Modified Grain method)
Subcooled liquid VP: 0.00566 mm Hg (25 deg C, Mod-Grain method)
: 0.754 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4348
log Kow used: 1.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67988 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.39E-007 atm-m3/mole (9.51E-002 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: 1.340E-007 atm-m3/mole (1.357E-002 Pa-m3/mole)
VP: 0.00243 mm Hg (source: MPBPVP)
WS: 4.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.28 (KowWin est)
Log Kaw used: -4.416 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4945
Biowin2 (Non-Linear Model) : 0.6500
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9056 (weeks )
Biowin4 (Primary Survey Model) : 3.7819 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6957
Biowin6 (MITI Non-Linear Model): 0.7240
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0786
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): 0.755 Pa (0.00566 mm Hg)
Log Koa (Koawin est ): 5.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98E-006
Octanol/air (Koa) model: 1.22E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000144
Mackay model : 0.000318
Octanol/air (Koa) model: 9.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.3728 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.548 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi):
0.000231 (Junge-Pankow, Mackay avg)
9.75E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 47.04 L/kg (Kow method)
Log Koc: 1.673 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.323E-001 L/mol-sec
Kb Half-Life at pH 8: 60.629 days
Kb Half-Life at pH 7: 1.660 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.511 (BCF = 3.241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8630 days (HL = 0.01371 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.186 (BCF = 1.534)
Log BAF Arnot-Gobas method (upper trophic) = 0.186 (BAF = 1.534)
log Kow used: 1.28 (estimated)
Volatilization from Water:
Henry LC: 9.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 843 hours (35.12 days)
Half-Life from Model Lake : 9309 hours (387.9 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.521 4.1 1000
Water 39.9 360 1000
Soil 59.5 720 1000
Sediment 0.0898 3.24e+003 0
Persistence Time: 374 hr