This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 4430-25-5
SMILES : O=S(=O)(OC(c1c(c(c(c2Br)Br)Br)Br)(c(cc(c(O)c3Br)Br)c3)c(cc(c(O)c4Br)B
r)c4)c12
CHEM : Benzenesulfonic acid, 2- bis(3,5-dibromo-4-hydroxyphenyl)hydroxymethy
l -3,4,5,6-tetrabromo-
MOL FOR: C19 H6 Br8 O5 S1
MOL WT : 985.55
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) = 10.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 773.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 340.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.68E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 8.91E-020 (Modified Grain method)
Subcooled liquid VP: 2.58E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.43E-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): 2.377e-009
log Kow used: 10.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5957e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-020 atm-m3/mole (1.34E-015 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: 3.644E-013 atm-m3/mole (3.693E-008 Pa-m3/mole)
VP: 6.68E-022 mm Hg (source: MPBPVP)
WS: 2.38E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.33 (KowWin est)
Log Kaw used: -18.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.598
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5567
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.1661 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.1237 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6567
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2816
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): 3.44E-016 Pa (2.58E-018 mm Hg)
Log Koa (Koawin est ): 28.598
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.72E+009
Octanol/air (Koa) model: 9.73E+015
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 = 2.6537 E-12 cm3/molecule-sec
Half-Life = 4.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 48.366 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 : 1.123E+007 L/kg (MCI method)
Log Koc: 7.050 (MCI method)
Koc : 1.362E+007 L/kg (Kow method)
Log Koc: 7.134 (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 = 2.494 (BCF = 311.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3162 days (HL = 20.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.439 (BCF = 2.746)
Log BAF Arnot-Gobas method (upper trophic) = 2.937 (BAF = 864.6)
log Kow used: 10.33 (estimated)
Volatilization from Water:
Henry LC: 1.32E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.392E+017 hours (5.802E+015 days)
Half-Life from Model Lake : 1.519E+018 hours (6.329E+016 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0176 96.7 1000
Water 3.63 4.32e+003 1000
Soil 91.5 8.64e+003 1000
Sediment 4.86 3.89e+004 0
Persistence Time: 8.31e+003 hr