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CAS Number: 136762-45-3
SMILES : C1c2ccccc2N(C1(=O))NC=C3C=CC(=O)C=C3
CHEM :
MOL FOR: C15 H12 N2 O2
MOL WT : 252.27
------------------------------ 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) = 0.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 435.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.59E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.45E-006 (Modified Grain method)
Subcooled liquid VP: 1.13E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000151 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7213
log Kow used: 0.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47320 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Hydrazines
Vinyl/Allyl Ketones
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-014 atm-m3/mole (4.85E-009 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: 1.192E-012 atm-m3/mole (1.208E-007 Pa-m3/mole)
VP: 2.59E-008 mm Hg (source: MPBPVP)
WS: 7.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.59 (KowWin est)
Log Kaw used: -11.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.298
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6889
Biowin2 (Non-Linear Model) : 0.3895
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5443 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3930 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2855
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4269
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): 0.000151 Pa (1.13E-006 mm Hg)
Log Koa (Koawin est ): 12.298
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0199
Octanol/air (Koa) model: 0.488
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.418
Mackay model : 0.614
Octanol/air (Koa) model: 0.975
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.9913 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.097 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec
Half-Life = 1.163 Days (at 7E11 mol/cm3)
Half-Life = 27.923 Hrs
Fraction sorbed to airborne particulates (phi):
0.516 (Junge-Pankow, Mackay avg)
0.975 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 333.5 L/kg (MCI method)
Log Koc: 2.523 (MCI method)
Koc : 25.11 L/kg (Kow method)
Log Koc: 1.400 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7119 days (HL = 0.1942 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.259)
Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.259)
log Kow used: 0.59 (estimated)
Volatilization from Water:
Henry LC: 4.79E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.941E+010 hours (8.089E+008 days)
Half-Life from Model Lake : 2.118E+011 hours (8.824E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 7.28e-007 2.03 1000
Water 13.2 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.247 8.1e+003 0
Persistence Time: 1.76e+003 hr