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CAS Number: 932-62-7
SMILES : CC(=O)c1cn(cc1)C
CHEM : 1-(1-methylpyrrol-3-yl)ethanone
MOL FOR: C7 H9 N1 O1
MOL WT : 123.16
------------------------------ 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) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 193.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.49 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 65.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.109e+004
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47474 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-007 atm-m3/mole (3.57E-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: 7.160E-006 atm-m3/mole (7.255E-001 Pa-m3/mole)
VP: 0.49 mm Hg (source: MPBPVP)
WS: 1.11E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (KowWin est)
Log Kaw used: -4.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.952
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6957
Biowin2 (Non-Linear Model) : 0.6914
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9045 (weeks )
Biowin4 (Primary Survey Model) : 3.6478 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4890
Biowin6 (MITI Non-Linear Model): 0.5506
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0012
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): 59.6 Pa (0.447 mm Hg)
Log Koa (Koawin est ): 5.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.03E-008
Octanol/air (Koa) model: 2.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.82E-006
Mackay model : 4.03E-006
Octanol/air (Koa) model: 1.76E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.5130 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.277 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.92E-006 (Junge-Pankow, Mackay avg)
1.76E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.64 L/kg (MCI method)
Log Koc: 1.659 (MCI method)
Koc : 54.28 L/kg (Kow method)
Log Koc: 1.735 (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 = -0.188 (BCF = 0.6488 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4035 days (HL = 0.3949 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.336 (BCF = 2.169)
Log BAF Arnot-Gobas method (upper trophic) = 0.336 (BAF = 2.169)
log Kow used: 1.11 (estimated)
Volatilization from Water:
Henry LC: 3.52E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1847 hours (76.96 days)
Half-Life from Model Lake : 2.024E+004 hours (843.4 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.279 2.55 1000
Water 31.1 360 1000
Soil 68.5 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 425 hr