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CAS Number: 13678-73-4
SMILES : CC(=O)c2cccn2Cc1ccco1
CHEM : 1-[1-(furan-2-ylmethyl)-1H-pyrrol-2-yl]ethanone
MOL FOR: C11 H11 N1 O2
MOL WT : 189.22
------------------------------ 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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000891 (Modified Grain method)
VP (Pa, 25 deg C) : 0.119 (Modified Grain method)
Subcooled liquid VP: 0.00307 mm Hg (25 deg C, Mod-Grain method)
: 0.409 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 676.3
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2927.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-008 atm-m3/mole (2.88E-003 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: 3.280E-007 atm-m3/mole (3.324E-002 Pa-m3/mole)
VP: 0.000891 mm Hg (source: MPBPVP)
WS: 676 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -5.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6643
Biowin2 (Non-Linear Model) : 0.4673
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7585 (weeks )
Biowin4 (Primary Survey Model) : 3.5525 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2610
Biowin6 (MITI Non-Linear Model): 0.1843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2153
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): 0.409 Pa (0.00307 mm Hg)
Log Koa (Koawin est ): 8.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.33E-006
Octanol/air (Koa) model: 3.2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000265
Mackay model : 0.000586
Octanol/air (Koa) model: 0.00255
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.0360 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000425 (Junge-Pankow, Mackay avg)
0.00255 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1001 L/kg (MCI method)
Log Koc: 3.000 (MCI method)
Koc : 212.1 L/kg (Kow method)
Log Koc: 2.327 (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 = 0.523 (BCF = 3.335 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3813 days (HL = 0.4157 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.178 (BCF = 15.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.178 (BAF = 15.08)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 2.84E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.836E+004 hours (1182 days)
Half-Life from Model Lake : 3.095E+005 hours (1.29E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.103 1.28 1000
Water 23 360 1000
Soil 76.1 720 1000
Sediment 0.815 3.24e+003 0
Persistence Time: 506 hr