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CAS Number: 76-60-8
SMILES : O=S(=O)(OC(c1cccc2)(c(c(c(c(O)c3Br)Br)C)c3)c(c(c(c(O)c4Br)Br)C)c4)c12
CHEM : Phenol, 4,4 -(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-
, S,S-dioxide
MOL FOR: C21 H14 Br4 O5 S1
MOL WT : 698.02
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) = 7.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 673.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.87E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.82E-015 (Modified Grain method)
MP (exp database): 218.5 deg C
Subcooled liquid VP: 3.33E-015 mm Hg (25 deg C, Mod-Grain method)
: 4.45E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.66e-005
log Kow used: 7.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0019708 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.39E-019 atm-m3/mole (6.48E-014 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: 9.910E-013 atm-m3/mole (1.004E-007 Pa-m3/mole)
VP: 2.87E-017 mm Hg (source: MPBPVP)
WS: 2.66E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.86 (KowWin est)
Log Kaw used: -16.583 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.443
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1309
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8636 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.0155 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3691
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6528
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): 4.44E-013 Pa (3.33E-015 mm Hg)
Log Koa (Koawin est ): 24.443
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.76E+006
Octanol/air (Koa) model: 6.81E+011
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 = 4.3436 E-12 cm3/molecule-sec
Half-Life = 2.462 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 4.275E+006 L/kg (MCI method)
Log Koc: 6.631 (MCI method)
Koc : 5.859E+005 L/kg (Kow method)
Log Koc: 5.768 (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 = 3.702 (BCF = 5035 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4250 days (HL = 2.661 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.834 (BCF = 68.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.836 (BAF = 685.2)
log Kow used: 7.86 (estimated)
Volatilization from Water:
Henry LC: 6.39E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.421E+015 hours (1.009E+014 days)
Half-Life from Model Lake : 2.641E+016 hours (1.1E+015 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 4.27e-005 59.1 1000
Water 0.855 4.32e+003 1000
Soil 56.2 8.64e+003 1000
Sediment 43 3.89e+004 0
Persistence Time: 1.4e+004 hr