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CAS Number: 35250-69-2
SMILES : Cc1ccc(n1C)C(=O)C
CHEM :
MOL FOR: C8 H11 N1 O1
MOL WT : 137.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.167 (Modified Grain method)
VP (Pa, 25 deg C) : 22.3 (Modified Grain method)
Subcooled liquid VP: 0.168 mm Hg (25 deg C, Mod-Grain method)
: 22.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3327
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15774 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-007 atm-m3/mole (3.94E-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: 9.060E-006 atm-m3/mole (9.180E-001 Pa-m3/mole)
VP: 0.167 mm Hg (source: MPBPVP)
WS: 3.33E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (KowWin est)
Log Kaw used: -4.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.449
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7437
Biowin2 (Non-Linear Model) : 0.7658
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7987 (weeks )
Biowin4 (Primary Survey Model) : 3.5591 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4805
Biowin6 (MITI Non-Linear Model): 0.4963
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2776
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 ): 6.449
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-007
Octanol/air (Koa) model: 6.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-006
Mackay model : 1.07E-005
Octanol/air (Koa) model: 5.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.3740 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 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)
5.52E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 76.25 L/kg (MCI method)
Log Koc: 1.882 (MCI method)
Koc : 108 L/kg (Kow method)
Log Koc: 2.033 (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 = 0.173 (BCF = 1.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4467 days (HL = 0.3575 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.722 (BCF = 5.271)
Log BAF Arnot-Gobas method (upper trophic) = 0.722 (BAF = 5.271)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 3.89E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1764 hours (73.5 days)
Half-Life from Model Lake : 1.934E+004 hours (805.9 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.141 1.28 1000
Water 29.1 360 1000
Soil 70.6 720 1000
Sediment 0.144 3.24e+003 0
Persistence Time: 434 hr