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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