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CAS Number: 114099-96-6
SMILES : O=C(OC=1C(=O)C(C)OC=1C)CCC
CHEM : 2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl butanoate
MOL FOR: C10 H14 O4
MOL WT : 198.22
------------------------------ 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) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00212 (Modified Grain method)
VP (Pa, 25 deg C) : 0.282 (Modified Grain method)
Subcooled liquid VP: 0.00435 mm Hg (25 deg C, Mod-Grain method)
: 0.58 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 183.9
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6077.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 3.007E-006 atm-m3/mole (3.047E-001 Pa-m3/mole)
VP: 0.00212 mm Hg (source: MPBPVP)
WS: 184 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4868
Biowin2 (Non-Linear Model) : 0.5965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8702 (weeks )
Biowin4 (Primary Survey Model) : 3.7588 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6979
Biowin6 (MITI Non-Linear Model): 0.6821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2115
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): 0.58 Pa (0.00435 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.17E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000187
Mackay model : 0.000414
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.8551 E-12 cm3/molecule-sec
Half-Life = 2.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.437 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0003 (Junge-Pankow, Mackay avg)
not available (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 : 321.9 L/kg (Kow method)
Log Koc: 2.508 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec
Kb Half-Life at pH 8: 335.569 days
Kb Half-Life at pH 7: 9.187 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.510 (BCF = 32.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3544 days (HL = 0.04422 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.145 (BCF = 13.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.145 (BAF = 13.98)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 3.01E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 275.6 hours (11.48 days)
Half-Life from Model Lake : 3125 hours (130.2 days)
Removal In Wastewater Treatment:
Total removal: 4.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.14 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.8 52.9 1000
Water 38.6 360 1000
Soil 57.5 720 1000
Sediment 0.0869 3.24e+003 0
Persistence Time: 391 hr