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CAS Number: 574-93-6

SMILES : c19c2ccccc2c(n1)N=C3c4ccccc4C(=N3)N=C5c6ccccc6C(N5)=NC(=N7)c8ccccc8C7

=N9

CHEM : 29H,31H-Phthalocyanine

MOL FOR: C32 H18 N8

MOL WT : 514.55

------------------------------ 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) = 9.85

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 829.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.89E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 1.32E-018 (Modified Grain method)

Subcooled liquid VP: 5.07E-017 mm Hg (25 deg C, Mod-Grain method)

: 6.76E-015 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.748e-007

log Kow used: 9.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.1455e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.66E-021 atm-m3/mole (1.68E-016 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: 3.831E-014 atm-m3/mole (3.881E-009 Pa-m3/mole)

VP: 9.89E-021 mm Hg (source: MPBPVP)

WS: 1.75E-007 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 9.85 (KowWin est)

Log Kaw used: -19.168 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 29.018

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5026

Biowin2 (Non-Linear Model) : 0.0134

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0621 (months )

Biowin4 (Primary Survey Model) : 3.1054 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.6872

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): 6.76E-015 Pa (5.07E-017 mm Hg)

Log Koa (Koawin est ): 29.018

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.44E+008

Octanol/air (Koa) model: 2.56E+016

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 = 184.8063 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.695 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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+010 L/kg (MCI method)

Log Koc: 10.495 (MCI method)

Koc : 2.137E+006 L/kg (Kow method)

Log Koc: 6.330 (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 = 2.729 (BCF = 536.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 4.1981 days (HL = 1.578e+004 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.064 (BCF = 115.9)

Log BAF Arnot-Gobas method (upper trophic) = 5.762 (BAF = 5.776e+005)

log Kow used: 9.85 (estimated)

Volatilization from Water:

Henry LC: 1.66E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.001E+017 hours (3.334E+016 days)

Half-Life from Model Lake : 8.728E+018 hours (3.637E+017 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.000197 1.39 1000

Water 1.1 1.44e+003 1000

Soil 41.6 2.88e+003 1000

Sediment 57.3 1.3e+004 0

Persistence Time: 6.27e+003 hr

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