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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

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