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CAS Number: 92-13-7
SMILES : O=C(OCC1Cc(n(cn2)C)c2)C1CC
CHEM : 2(3H)-Furanone, 3-ethyldihydro-4- (1-methyl-1H-imidazol-5-yl)methyl -
, (3S-cis)-
MOL FOR: C11 H16 N2 O2
MOL WT : 208.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.24
Log Kow (Exper. database match) = 0.12
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00203 (Modified Grain method)
MP (exp database): 34 deg C
BP (exp database): 260 @ 5 mm Hg deg C
Subcooled liquid VP: 1.83E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00244 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.133e+004
log Kow used: 0.12 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.33 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.88E-007 atm-m3/mole (2.92E-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: 1.329E-010 atm-m3/mole (1.347E-005 Pa-m3/mole)
VP: 1.52E-005 mm Hg (source: MPBPVP)
WS: 3.13E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.12 (exp database)
Log Kaw used: -4.929 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.049
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8772
Biowin2 (Non-Linear Model) : 0.9911
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8043 (weeks )
Biowin4 (Primary Survey Model) : 3.7077 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4919
Biowin6 (MITI Non-Linear Model): 0.3825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5210
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): 0.00244 Pa (1.83E-005 mm Hg)
Log Koa (Koawin est ): 5.049
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00123
Octanol/air (Koa) model: 2.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0425
Mackay model : 0.0896
Octanol/air (Koa) model: 2.2E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.1246 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.335 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.066 (Junge-Pankow, Mackay avg)
2.2E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 295.1 L/kg (MCI method)
Log Koc: 2.470 (MCI method)
Koc : 21.1 L/kg (Kow method)
Log Koc: 1.324 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7846 days (HL = 0.01642 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9485)
Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9485)
log Kow used: 0.12 (expkow database)
Volatilization from Water:
Henry LC: 2.88E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2935 hours (122.3 days)
Half-Life from Model Lake : 3.214E+004 hours (1339 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.259 2.67 1000
Water 25.5 360 1000
Soil 73.9 720 1000
Sediment 0.328 3.24e+003 0
Persistence Time: 464 hr