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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

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