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CAS Number: 147-14-8
SMILES : [Cu]6N2C3=Nc8nc(c0c8cccc0)=Nc9c5ccccc5c(n69)N=c7nc(c4c7cccc4)N=C2c1c3
cccc1
CHEM : C.I. PIGMENT BLUE 15
MOL FOR: C32 H18 N8 Cu1
MOL WT : 578.10
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 778.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 342.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.55E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 6.06E-019 (Modified Grain method)
MP (exp database): 480 deg C
Subcooled liquid VP: 1.3E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.74E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001031
log Kow used: 4.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00018728 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 3.357E-018 atm-m3/mole (3.401E-013 Pa-m3/mole)
VP: 4.55E-021 mm Hg (source: MPBPVP)
WS: 0.00103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4723
Biowin2 (Non-Linear Model) : 0.0055
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9216 (months )
Biowin4 (Primary Survey Model) : 3.0137 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8762
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6908
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): 1.73E-013 Pa (1.3E-015 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E+007
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.1535 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.764 (MCI method)
Koc : 4164 L/kg (Kow method)
Log Koc: 3.620 (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 = 2.932 (BCF = 855.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8822 days (HL = 76.25 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.770 (BCF = 5890)
Log BAF Arnot-Gobas method (upper trophic) = 4.492 (BAF = 3.103e+004)
log Kow used: 4.95 (estimated)
Volatilization from Water:
Henry LC: 3.36E-018 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.193E+014 hours (1.747E+013 days)
Half-Life from Model Lake : 4.575E+015 hours (1.906E+014 days)
Removal In Wastewater Treatment:
Total removal: 76.05 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 75.39 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 0.0115 1.25 1000
Water 1.28 1.44e+003 1000
Soil 30.1 2.88e+003 1000
Sediment 68.6 1.3e+004 0
Persistence Time: 4.84e+003 hr