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CAS Number: 97073-03-5
SMILES : Cc1c2CCCn2c(c1C)C(=O)C
CHEM :
MOL FOR: C11 H15 N1 O1
MOL WT : 177.25
------------------------------ 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) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00284 (Modified Grain method)
VP (Pa, 25 deg C) : 0.378 (Modified Grain method)
Subcooled liquid VP: 0.00734 mm Hg (25 deg C, Mod-Grain method)
: 0.978 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 121.2
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 810.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-007 atm-m3/mole (2.81E-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: 5.465E-006 atm-m3/mole (5.537E-001 Pa-m3/mole)
VP: 0.00284 mm Hg (source: MPBPVP)
WS: 121 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -4.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.8545
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5604 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3642 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3697
Biowin6 (MITI Non-Linear Model): 0.3153
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7407
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): 0.979 Pa (0.00734 mm Hg)
Log Koa (Koawin est ): 8.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-006
Octanol/air (Koa) model: 2.92E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000111
Mackay model : 0.000245
Octanol/air (Koa) model: 0.00233
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 175.8790 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000178 (Junge-Pankow, Mackay avg)
0.00233 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 461.5 L/kg (MCI method)
Log Koc: 2.664 (MCI method)
Koc : 711.2 L/kg (Kow method)
Log Koc: 2.852 (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 = 1.145 (BCF = 13.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1019 days (HL = 0.7909 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.996 (BCF = 99.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.996 (BAF = 99.11)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 2.77E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2815 hours (117.3 days)
Half-Life from Model Lake : 3.082E+004 hours (1284 days)
Removal In Wastewater Treatment:
Total removal: 6.97 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.82 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0661 1.46 1000
Water 19.3 900 1000
Soil 80.2 1.8e+003 1000
Sediment 0.493 8.1e+003 0
Persistence Time: 1.03e+003 hr