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CAS Number: 18472-87-2
SMILES : O([Na])c1c(Br)c2Oc3c(Br)c(O([Na]))c(Br)cc3C(OC(=O)c4c(CL)c5CL)(c4c(CL
)c5CL)c2cc1Br
CHEM : Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabro
mo-4,5,6,7-tetrachloro-3',6'-dihydroxy-, disodium
MOL FOR: C20 H2 Br4 CL4 O5 Na2
MOL WT : 829.64
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) = 5.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 924.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.34E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 3.12E-021 (Modified Grain method)
Subcooled liquid VP: 1.2E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.6E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.886e-006
log Kow used: 5.47 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 9e+004 mg/L ( deg C)
Exper. Ref: Green, FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2964e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-018 atm-m3/mole (2.18E-013 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: 3.239E-018 atm-m3/mole (3.282E-013 Pa-m3/mole)
VP: 2.34E-023 mm Hg (source: MPBPVP)
WS: 7.89E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.47 (KowWin est)
Log Kaw used: -16.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4438
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.0753 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.6708 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1820
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7868
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): 1.6E-017 Pa (1.2E-019 mm Hg)
Log Koa (Koawin est ): 21.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.88E+011
Octanol/air (Koa) model: 8.24E+008
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 = 2.0772 E-12 cm3/molecule-sec
Half-Life = 5.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 61.791 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 : 6.562E+006 L/kg (MCI method)
Log Koc: 6.817 (MCI method)
Koc : 2.625E+004 L/kg (Kow method)
Log Koc: 4.419 (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 = 2.905 (BCF = 802.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1542 days (HL = 1.426 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.258 (BCF = 1.81)
Log BAF Arnot-Gobas method (upper trophic) = 0.755 (BAF = 5.69)
log Kow used: 9.49 (estimated)
Volatilization from Water:
Henry LC: 2.15E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.844E+014 hours (3.268E+013 days)
Half-Life from Model Lake : 8.557E+015 hours (3.565E+014 days)
Removal In Wastewater Treatment:
Total removal: 87.89 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.15 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 0.0542 124 1000
Water 0.641 4.32e+003 1000
Soil 49.1 8.64e+003 1000
Sediment 50.2 3.89e+004 0
Persistence Time: 1.35e+004 hr