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CAS Number: 130-20-1
SMILES : O=C(c(c(c(Nc(c(N1)c(c(C(=O)c(c2ccc3)c3)c4)C2(=O))c4CL)c1c5CL)C(=O)c6c
ccc7)c5)c67
CHEM : 5,9,14,18-Anthrazinetetrone, 7,16-dichloro-6,15-dihydro-
MOL FOR: C28 H12 CL2 N2 O4
MOL WT : 511.32
------------------------------ 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) = 9.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 727.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.05E-015 (Modified Grain method)
Subcooled liquid VP: 3.12E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.16E-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): 9.363e-007
log Kow used: 9.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.908e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-022 atm-m3/mole (1.80E-017 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: 1.107E-011 atm-m3/mole (1.121E-006 Pa-m3/mole)
VP: 1.54E-017 mm Hg (source: MPBPVP)
WS: 9.36E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.02 (KowWin est)
Log Kaw used: -20.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.158
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3009
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2962 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4737 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5589
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0460
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): 4.16E-012 Pa (3.12E-014 mm Hg)
Log Koa (Koawin est ): 29.158
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E+005
Octanol/air (Koa) model: 3.53E+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 = 131.2970 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.978 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 : 4.433E+007 L/kg (MCI method)
Log Koc: 7.647 (MCI method)
Koc : 5.901E+006 L/kg (Kow method)
Log Koc: 6.771 (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 = 2.550 (BCF = 355.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7798 days (HL = 0.166 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.082 (BCF = 1.209)
Log BAF Arnot-Gobas method (upper trophic) = 0.089 (BAF = 1.228)
log Kow used: 9.02 (estimated)
Volatilization from Water:
Henry LC: 1.78E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.438E+018 hours (3.099E+017 days)
Half-Life from Model Lake : 8.114E+019 hours (3.381E+018 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 1.27e-008 1.96 1000
Water 0.886 4.32e+003 1000
Soil 56.6 8.64e+003 1000
Sediment 42.5 3.89e+004 0
Persistence Time: 1.39e+004 hr