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CAS Number: 127-63-9
SMILES : O=S(=O)(c(cccc1)c1)c(cccc2)c2
CHEM : Benzene, 1,1'-sulfonylbis-
MOL FOR: C12 H10 O2 S1
MOL WT : 218.27
------------------------------ 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) = 2.61
Log Kow (Exper. database match) = 2.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 352.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000546 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0728 (Modified Grain method)
MP (exp database): 128.5 deg C
BP (exp database): 279 deg C
Subcooled liquid VP: 0.00591 mm Hg (25 deg C, Mod-Grain method)
: 0.788 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 313.6
log Kow used: 2.40 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.4191 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.49E-007 atm-m3/mole (2.53E-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: 5.000E-007 atm-m3/mole (5.067E-002 Pa-m3/mole)
VP: 0.000546 mm Hg (source: MPBPVP)
WS: 314 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (exp database)
Log Kaw used: -4.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8998
Biowin2 (Non-Linear Model) : 0.9709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7608 (weeks )
Biowin4 (Primary Survey Model) : 3.5426 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1450
Biowin6 (MITI Non-Linear Model): 0.0708
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3181
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): 0.788 Pa (0.00591 mm Hg)
Log Koa (Koawin est ): 7.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.81E-006
Octanol/air (Koa) model: 6.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000137
Mackay model : 0.000304
Octanol/air (Koa) model: 0.000484
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.8337 E-12 cm3/molecule-sec
Half-Life = 12.829 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000221 (Junge-Pankow, Mackay avg)
0.000484 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1109 L/kg (MCI method)
Log Koc: 3.045 (MCI method)
Koc : 189 L/kg (Kow method)
Log Koc: 2.276 (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 = 1.251 (BCF = 17.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7572 days (HL = 0.1749 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.274 (BCF = 18.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.274 (BAF = 18.77)
log Kow used: 2.40 (expkow database)
Volatilization from Water:
Henry LC: 2.49E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3475 hours (144.8 days)
Half-Life from Model Lake : 3.804E+004 hours (1585 days)
Removal In Wastewater Treatment:
Total removal: 2.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 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 2.29 308 1000
Water 19.6 360 1000
Soil 77.4 720 1000
Sediment 0.757 3.24e+003 0
Persistence Time: 625 hr