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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