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CAS Number: 6441-77-6

SMILES : O=C1OC4(c5c(c(c(c(c5)Br)O(K))Br)Oc3c4cc(c(c3Br)O(K))Br)c2c1c(ccc2CL)C

L

CHEM : C.I. ACID RED 98

MOL FOR: C20 H4 Br4 CL2 O5 K2

MOL WT : 792.97

------------------------------ 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) = 4.18

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 886.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.58E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 3.44E-020 (Modified Grain method)

Subcooled liquid VP: 1.32E-018 mm Hg (25 deg C, Mod-Grain method)

: 1.76E-016 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.0001758

log Kow used: 4.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.75e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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: 1.531E-018 atm-m3/mole (1.552E-013 Pa-m3/mole)

VP: 2.58E-022 mm Hg (source: MPBPVP)

WS: 0.000176 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) : -0.0461

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 0.6407 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.1009 (months )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0271

Biowin6 (MITI Non-Linear Model): 0.0009

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1731

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): 1.76E-016 Pa (1.32E-018 mm Hg)

Log Koa (): not available

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.7E+010

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 = 2.7163 E-12 cm3/molecule-sec

Half-Life = 3.938 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 47.252 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 : 1.087E+006 L/kg (MCI method)

Log Koc: 6.036 (MCI method)

Koc : 3641 L/kg (Kow method)

Log Koc: 3.561 (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 = 3.536 (BCF = 3437 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3708 days (HL = 0.4258 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.784 (BCF = 6.082)

Log BAF Arnot-Gobas method (upper trophic) = 0.888 (BAF = 7.73)

log Kow used: 8.20 (estimated)

Volatilization from Water:

Henry LC: 1.53E-018 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.077E+015 hours (4.486E+013 days)

Half-Life from Model Lake : 1.175E+016 hours (4.894E+014 days)

Removal In Wastewater Treatment:

Total removal: 38.89 percent

Total biodegradation: 0.39 percent

Total sludge adsorption: 38.50 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 0.0549 94.5 1000

Water 0.883 4.32e+003 1000

Soil 51.8 8.64e+003 1000

Sediment 47.3 3.89e+004 0

Persistence Time: 1.26e+004 hr

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