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CAS Num: 001072-83-9
SMILES : O=C(c(ncc1)c1)C
CHEM : Ethanone, 1-(1H-pyrrol-2-yl)-
MOL FOR: C6 H7 N1 O1
MOL WT : 109.13
------------------------------ 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) = 0.56
Log Kow (Exper. database match) = 0.93
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0289 (Modified Grain method)
VP (Pa, 25 deg C) : 3.85 (Modified Grain method)
MP (exp database): 90 deg C
BP (exp database): 220 deg C
Subcooled liquid VP: 0.122 mm Hg (25 deg C, Mod-Grain method)
: 16.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.759e+004
log Kow used: 0.93 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 88148 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-008 atm-m3/mole (1.67E-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: 2.359E-007 atm-m3/mole (2.390E-002 Pa-m3/mole)
VP: 0.0289 mm Hg (source: MPBPVP)
WS: 1.76E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.93 (exp database)
Log Kaw used: -6.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.101
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7024
Biowin2 (Non-Linear Model) : 0.7323
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9355 (weeks )
Biowin4 (Primary Survey Model) : 3.6681 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5303
Biowin6 (MITI Non-Linear Model): 0.6430
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0783
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): 16.3 Pa (0.122 mm Hg)
Log Koa (Koawin est ): 7.101
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-007
Octanol/air (Koa) model: 3.1E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-006
Mackay model : 1.48E-005
Octanol/air (Koa) model: 0.000248
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.3770 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.279 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.07E-005 (Junge-Pankow, Mackay avg)
0.000248 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.45 L/kg (MCI method)
Log Koc: 1.454 (MCI method)
Koc : 43.16 L/kg (Kow method)
Log Koc: 1.635 (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) = -0.6669 days (HL = 0.2153 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.231 (BCF = 1.702)
Log BAF Arnot-Gobas method (upper trophic) = 0.231 (BAF = 1.702)
log Kow used: 0.93 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.707E+004 hours (1545 days)
Half-Life from Model Lake : 4.045E+005 hours (1.685E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.154 2.56 1000
Water 29.3 360 1000
Soil 70.4 720 1000
Sediment 0.0886 3.24e+003 0
Persistence Time: 508 hr