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CAS Number: 80-07-9
SMILES : O=S(=O)(c(ccc(c1)CL)c1)c(ccc(c2)CL)c2
CHEM : Benzene, 1,1'-sulfonylbis 4-chloro-
MOL FOR: C12 H8 CL2 O2 S1
MOL WT : 287.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.09E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000108 (Modified Grain method)
MP (exp database): 147.9 deg C
Subcooled liquid VP: 1.43E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00191 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.861
log Kow used: 3.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.51209 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-007 atm-m3/mole (1.39E-002 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: 4.455E-008 atm-m3/mole (4.514E-003 Pa-m3/mole)
VP: 8.09E-007 mm Hg (source: MPBPVP)
WS: 6.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (KowWin est)
Log Kaw used: -5.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.152
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2460
Biowin2 (Non-Linear Model) : 0.0061
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1514 (months )
Biowin4 (Primary Survey Model) : 3.1028 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0641
Biowin6 (MITI Non-Linear Model): 0.0053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7319
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): 0.00191 Pa (1.43E-005 mm Hg)
Log Koa (Koawin est ): 9.152
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00157
Octanol/air (Koa) model: 0.000348
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0538
Mackay model : 0.112
Octanol/air (Koa) model: 0.0271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5865 E-12 cm3/molecule-sec
Half-Life = 18.237 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0828 (Junge-Pankow, Mackay avg)
0.0271 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2855 L/kg (MCI method)
Log Koc: 3.456 (MCI method)
Koc : 1277 L/kg (Kow method)
Log Koc: 3.106 (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 = 2.238 (BCF = 172.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9552 days (HL = 9.02 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.829 (BCF = 675)
Log BAF Arnot-Gobas method (upper trophic) = 2.840 (BAF = 692.3)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 1.37E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7244 hours (301.8 days)
Half-Life from Model Lake : 7.916E+004 hours (3298 days)
Removal In Wastewater Treatment:
Total removal: 25.72 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.43 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.432 438 1000
Water 10 1.44e+003 1000
Soil 87.5 2.88e+003 1000
Sediment 2.04 1.3e+004 0
Persistence Time: 2.43e+003 hr