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CAS Number: 14302-13-7
SMILES : Brc6c(c8c3n%10c(c8c(c6CL)Br)N=C7N9=C(c%11c(c(c(c(c7%11)CL)Br)CL)CL)N=
C1N5[Cu]9%10N0=C(c4c(c(c(c(c4C0=N3)Br)CL)CL)CL)N=C5c2c(c(c(c(c12)Br)C
L)Br)CL)CL
CHEM : Copper, [1,3,8,16,18,24-hexabromo-2,4,9,10,11,15,17,22,23,25-decachlo
ro-29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-,
MOL FOR: C32 Br6 CL10 N8 Cu1
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
------------------------------ EPI SUMMARY (v3.20) --------------------------
MOL WT : 1393.91
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1395.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.55E-037 (Modified Grain method)
VP (Pa, 25 deg C) : 7.4E-035 (Modified Grain method)
Subcooled liquid VP: 2.84E-033 mm Hg (25 deg C, Mod-Grain method)
: 3.79E-031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.069e-009
log Kow used: 6.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3939e-006 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: 8.865E-022 atm-m3/mole (8.982E-017 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 2.07E-009 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) : -2.4023
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -2.7632 (recalcitrant)
Biowin4 (Primary Survey Model) : -0.7378 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -2.3816
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.6243
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): 3.79E-031 Pa (2.84E-033 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E+024
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 = 4.5773 E-12 cm3/molecule-sec
Half-Life = 2.337 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.041 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: 14.589 (MCI method)
Koc : 3.728E+004 L/kg (Kow method)
Log Koc: 4.571 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5105 days (HL = 3239 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.282 (BCF = 1.913e+004)
Log BAF Arnot-Gobas method (upper trophic) = 6.760 (BAF = 5.758e+006)
log Kow used: 6.41 (estimated)
Volatilization from Water:
Henry LC: 4.92E-028 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.443E+024 hours (1.851E+023 days)
Half-Life from Model Lake : 4.847E+025 hours (2.02E+024 days)
Removal In Wastewater Treatment:
Total removal: 93.30 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.52 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 0.048 56.1 1000
Water 0.601 4.32e+003 1000
Soil 47.4 8.64e+003 1000
Sediment 51.9 3.89e+004 0
Persistence Time: 1.33e+004 hr