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CAS Number: 104-50-7
SMILES : O=C(OC(C1)CCCC)C1
CHEM : 2(3H)-Furanone, 5-butyldihydro-
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.46 (Mean VP of Antoine & Grain methods)
BP (exp database): 234 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3632
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 716.71 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-004 atm-m3/mole (3.23E+001 Pa-m3/mole)
Group Method: 1.20E-004 atm-m3/mole (1.21E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.266E-006 atm-m3/mole (3.309E-001 Pa-m3/mole)
VP: 0.0634 mm Hg (source: MPBPVP)
WS: 3.63E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -1.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9625
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3235 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1406 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8334
Biowin6 (MITI Non-Linear Model): 0.9254
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4880
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): 8.03 Pa (0.0602 mm Hg)
Log Koa (Koawin est ): 3.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-007
Octanol/air (Koa) model: 7.33E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005
Mackay model : 2.99E-005
Octanol/air (Koa) model: 5.86E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2799 E-12 cm3/molecule-sec
Half-Life = 1.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.502 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.17E-005 (Junge-Pankow, Mackay avg)
5.86E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 65.84 L/kg (MCI method)
Log Koc: 1.818 (MCI method)
Koc : 54.83 L/kg (Kow method)
Log Koc: 1.739 (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 = 0.713 (BCF = 5.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6182 days (HL = 0.02409 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.581)
Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.581)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.035 hours
Half-Life from Model Lake : 176.7 hours (7.364 days)
Removal In Wastewater Treatment:
Total removal: 7.63 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 5.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.48 31 1000
Water 28.6 208 1000
Soil 65.8 416 1000
Sediment 0.115 1.87e+003 0
Persistence Time: 243 hr