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 Number: 3552-33-8
SMILES : O=C(OC1(=O))C(C)=C1CC
CHEM : 2,5-FURANDIONE, 3-ETHYL-4-METHYL-
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 214.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 153.4
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43502 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-005 atm-m3/mole (1.30E+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: 2.092E-004 atm-m3/mole (2.119E+001 Pa-m3/mole)
VP: 0.174 mm Hg (source: MPBPVP)
WS: 153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -3.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6808
Biowin2 (Non-Linear Model) : 0.7347
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8895 (weeks )
Biowin4 (Primary Survey Model) : 3.6455 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3455
Biowin6 (MITI Non-Linear Model): 0.2589
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7029
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 21.5 Pa (0.161 mm Hg)
Log Koa (Koawin est ): 6.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-007
Octanol/air (Koa) model: 7.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.05E-006
Mackay model : 1.12E-005
Octanol/air (Koa) model: 5.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.7123 E-12 cm3/molecule-sec
Half-Life = 0.727 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.724 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
8.11E-006 (Junge-Pankow, Mackay avg)
5.94E-005 (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 : 172.4 L/kg (Kow method)
Log Koc: 2.237 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.781 (BCF = 60.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3972 days (HL = 0.4007 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.923 (BCF = 83.75)
Log BAF Arnot-Gobas method (upper trophic) = 1.923 (BAF = 83.75)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 1.28E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 55.36 hours (2.307 days)
Half-Life from Model Lake : 703.1 hours (29.3 days)
Removal In Wastewater Treatment:
Total removal: 8.43 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.63 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.471 3.07 1000
Water 40.3 360 1000
Soil 59.1 720 1000
Sediment 0.0907 3.24e+003 0
Persistence Time: 350 hr