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CAS Num: 039741-41-8
SMILES : O=C(c(n(cc1)CC)c1)C
CHEM : Ethanone, 1-(1-ethyl-1H-pyrrol-2-yl)-
MOL FOR: C8 H11 N1 O1
MOL WT : 137.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 213.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.164 (Modified Grain method)
VP (Pa, 25 deg C) : 21.9 (Modified Grain method)
Subcooled liquid VP: 0.168 mm Hg (25 deg C, Mod-Grain method)
: 22.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3716
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15356 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.68E-007 atm-m3/mole (4.74E-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: 7.966E-006 atm-m3/mole (8.072E-001 Pa-m3/mole)
VP: 0.164 mm Hg (source: MPBPVP)
WS: 3.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -4.718 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.318
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6891
Biowin2 (Non-Linear Model) : 0.6474
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8735 (weeks )
Biowin4 (Primary Survey Model) : 3.6276 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4967
Biowin6 (MITI Non-Linear Model): 0.5566
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0247
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): 22.4 Pa (0.168 mm Hg)
Log Koa (Koawin est ): 6.318
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-007
Octanol/air (Koa) model: 5.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-006
Mackay model : 1.07E-005
Octanol/air (Koa) model: 4.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.4783 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.265 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.78E-006 (Junge-Pankow, Mackay avg)
4.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.84 L/kg (MCI method)
Log Koc: 1.949 (MCI method)
Koc : 101.3 L/kg (Kow method)
Log Koc: 2.006 (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 = 0.136 (BCF = 1.368 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2643 days (HL = 0.5441 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.688 (BCF = 4.874)
Log BAF Arnot-Gobas method (upper trophic) = 0.688 (BAF = 4.874)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 4.68E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1466 hours (61.1 days)
Half-Life from Model Lake : 1.61E+004 hours (670.7 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.266 2.53 1000
Water 28.4 360 1000
Soil 71.1 720 1000
Sediment 0.154 3.24e+003 0
Persistence Time: 440 hr