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CAS Number: 76-59-5
SMILES : O=S(=O)(OC(c1cccc2)(c(c(c(c(O)c3C(C)C)Br)C)c3)c(c(c(c(O)c4C(C)C)Br)C)
c4)c12
CHEM : Phenol, 4,4 -(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1
-methylethyl)-, S,S-dioxide
MOL FOR: C27 H28 Br2 O5 S1
MOL WT : 624.39
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) = 8.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 668.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 291.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.98E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 9.3E-015 (Modified Grain method)
MP (exp database): 201 deg C
Subcooled liquid VP: 5.03E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.7E-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): 8.825e-006
log Kow used: 8.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00010874 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 : 1.52E-017 atm-m3/mole (1.54E-012 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: 6.498E-012 atm-m3/mole (6.584E-007 Pa-m3/mole)
VP: 6.98E-017 mm Hg (source: MPBPVP)
WS: 8.82E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.99 (KowWin est)
Log Kaw used: -15.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4960
Biowin2 (Non-Linear Model) : 0.0011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1486 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2917 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5014
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1338
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): 6.71E-013 Pa (5.03E-015 mm Hg)
Log Koa (Koawin est ): 24.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.47E+006
Octanol/air (Koa) model: 3.86E+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 = 16.8481 E-12 cm3/molecule-sec
Half-Life = 0.635 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.618 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 : 3.806E+007 L/kg (MCI method)
Log Koc: 7.580 (MCI method)
Koc : 2.471E+006 L/kg (Kow method)
Log Koc: 6.393 (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 = 3.147 (BCF = 1404 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5797 days (HL = 3.799 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.927 (BCF = 8.46)
Log BAF Arnot-Gobas method (upper trophic) = 2.322 (BAF = 209.7)
log Kow used: 8.99 (estimated)
Volatilization from Water:
Henry LC: 1.52E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.625E+013 hours (4.01E+012 days)
Half-Life from Model Lake : 1.05E+015 hours (4.375E+013 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 0.000445 15.2 1000
Water 0.915 4.32e+003 1000
Soil 56.9 8.64e+003 1000
Sediment 42.2 3.89e+004 0
Persistence Time: 1.38e+004 hr