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CAS Number: 41035-07-8
SMILES : CCC1CCC(=O)O1
CHEM : (5S)-5-ethyloxolan-2-one
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ 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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 211.41 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.165 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22 (Mean VP of Antoine & Grain methods)
MP (exp database): -18 deg C
BP (exp database): 215.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.219e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6822.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-004 atm-m3/mole (1.83E+001 Pa-m3/mole)
Group Method: 6.00E-005 atm-m3/mole (6.08E+000 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: 7.699E-007 atm-m3/mole (7.801E-002 Pa-m3/mole)
VP: 0.165 mm Hg (source: MPBPVP)
WS: 3.22E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -2.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.731
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8674
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0871 (weeks )
Biowin4 (Primary Survey Model) : 3.9120 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8180
Biowin6 (MITI Non-Linear Model): 0.9219
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7538
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): 20.4 Pa (0.153 mm Hg)
Log Koa (Koawin est ): 2.731
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-007
Octanol/air (Koa) model: 1.32E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-006
Mackay model : 1.18E-005
Octanol/air (Koa) model: 1.06E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4538 E-12 cm3/molecule-sec
Half-Life = 1.961 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.534 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.54E-006 (Junge-Pankow, Mackay avg)
1.06E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.82 L/kg (MCI method)
Log Koc: 1.297 (MCI method)
Koc : 15.54 L/kg (Kow method)
Log Koc: 1.191 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9306 days (HL = 0.01173 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.011 (BCF = 1.026)
Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.026)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 6E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.52 hours
Half-Life from Model Lake : 215.2 hours (8.967 days)
Removal In Wastewater Treatment:
Total removal: 4.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.72 percent
Total to Air: 3.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.49 47.1 1000
Water 35 360 1000
Soil 59.4 720 1000
Sediment 0.0933 3.24e+003 0
Persistence Time: 339 hr