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CAS Number: 62649-65-4
SMILES : CC(C)Nc1c2c(c(cc1)N)C(=O)c3ccccc3C2(=O)
CHEM :
MOL FOR: C17 H16 N2 O2
MOL WT : 280.33
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.31E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.41E-007 (Modified Grain method)
Subcooled liquid VP: 3.55E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.74E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1414
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7173 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Hindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-015 atm-m3/mole (1.56E-010 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: 1.646E-008 atm-m3/mole (1.668E-003 Pa-m3/mole)
VP: 6.31E-009 mm Hg (source: MPBPVP)
WS: 0.141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -13.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.821
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1602
Biowin2 (Non-Linear Model) : 0.0034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2648 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1821 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2023
Biowin6 (MITI Non-Linear Model): 0.0034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4009
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): 4.73E-005 Pa (3.55E-007 mm Hg)
Log Koa (Koawin est ): 17.821
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0634
Octanol/air (Koa) model: 1.63E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.696
Mackay model : 0.835
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.8899 E-12 cm3/molecule-sec
Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.477 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.766 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3954 L/kg (MCI method)
Log Koc: 3.597 (MCI method)
Koc : 2.067E+004 L/kg (Kow method)
Log Koc: 4.315 (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 = 2.128 (BCF = 134.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0336 days (HL = 0.09255 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.598 (BCF = 39.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.598 (BAF = 39.67)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 1.54E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.365E+011 hours (2.652E+010 days)
Half-Life from Model Lake : 6.944E+012 hours (2.893E+011 days)
Removal In Wastewater Treatment:
Total removal: 62.16 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 61.60 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 4.66e-008 2.95 1000
Water 11 900 1000
Soil 86.6 1.8e+003 1000
Sediment 2.49 8.1e+003 0
Persistence Time: 1.89e+003 hr