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CAS Number: 155519-84-9
SMILES : Cc1cc(c2c(c1C3=C(C(=O)c4c(C3(=O))nc5ccccc54)C)c6ccccc6N2)OC
CHEM :
MOL FOR: C27 H20 N2 O3
MOL WT : 420.47
------------------------------ 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) = 5.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 649.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 282.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.1E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 6.8E-013 (Modified Grain method)
Subcooled liquid VP: 3.61E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.81E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001441
log Kow used: 5.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00068185 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Quinones
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-019 atm-m3/mole (1.02E-014 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: 1.958E-012 atm-m3/mole (1.984E-007 Pa-m3/mole)
VP: 5.1E-015 mm Hg (source: MPBPVP)
WS: 0.00144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.96 (KowWin est)
Log Kaw used: -17.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.344
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5139
Biowin2 (Non-Linear Model) : 0.0498
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9571 (months )
Biowin4 (Primary Survey Model) : 3.0969 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1495
Biowin6 (MITI Non-Linear Model): 0.0016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4373
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): 4.81E-010 Pa (3.61E-012 mm Hg)
Log Koa (Koawin est ): 23.344
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.23E+003
Octanol/air (Koa) model: 5.42E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 273.7492 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.132 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+006 L/kg (MCI method)
Log Koc: 6.000 (MCI method)
Koc : 1.362E+005 L/kg (Kow method)
Log Koc: 5.134 (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 = 3.015 (BCF = 1034 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3907 days (HL = 2.459 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.927 (BCF = 844.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.031 (BAF = 1075)
log Kow used: 5.96 (estimated)
Volatilization from Water:
Henry LC: 1.01E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.189E+016 hours (4.953E+014 days)
Half-Life from Model Lake : 1.297E+017 hours (5.403E+015 days)
Removal In Wastewater Treatment:
Total removal: 91.98 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.21 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 1.19e-007 0.64 1000
Water 1.67 1.44e+003 1000
Soil 45.6 2.88e+003 1000
Sediment 52.8 1.3e+004 0
Persistence Time: 5.77e+003 hr