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CAS Number: 6358-30-1
SMILES : c1cc2N(CC)c3cc4OC5=C(CL)C6=Nc7cc8c9ccccc9N(CC)c8cc7OC6=C(CL)C5=Nc4cc3
c2cc1
CHEM : Diindolo[3,2-b:3',2'-m]triphenodioxazine, 8,18-dichloro-5,15-diethyl-
5,15-dihydro-
MOL FOR: C34 H22 CL2 N4 O2
MOL WT : 589.48
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 9.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 736.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 322.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.71E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03E-015 (Modified Grain method)
Subcooled liquid VP: 1.77E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.36E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.261e-007
log Kow used: 9.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8949e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Halides
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-012 atm-m3/mole (1.24E-007 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: 4.742E-011 atm-m3/mole (4.805E-006 Pa-m3/mole)
VP: 7.71E-018 mm Hg (source: MPBPVP)
WS: 1.26E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.44 (KowWin est)
Log Kaw used: -10.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.742
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0974
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9243 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3743 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6203
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2392
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): 2.36E-012 Pa (1.77E-014 mm Hg)
Log Koa (Koawin est ): 19.742
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E+006
Octanol/air (Koa) model: 1.36E+007
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 = 263.9070 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.181 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.250250 E-17 cm3/molecule-sec
Half-Life = 4.579 Days (at 7E11 mol/cm3)
Half-Life = 109.906 Hrs
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 : 3.048E+008 L/kg (MCI method)
Log Koc: 8.484 (MCI method)
Koc : 1.485E+006 L/kg (Kow method)
Log Koc: 6.172 (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 = 2.927 (BCF = 845.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5093 days (HL = 3.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.504 (BCF = 3.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.695 (BAF = 49.5)
log Kow used: 9.44 (estimated)
Volatilization from Water:
Henry LC: 1.22E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.165E+009 hours (4.855E+007 days)
Half-Life from Model Lake : 1.271E+010 hours (5.296E+008 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.0042 0.964 1000
Water 0.874 4.32e+003 1000
Soil 41.1 8.64e+003 1000
Sediment 58 3.89e+004 0
Persistence Time: 1.04e+004 hr