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CAS Number: 80-08-0
SMILES : O=S(=O)(c(ccc(N)c1)c1)c(ccc(N)c2)c2
CHEM : Benzenamine, 4,4 -sulfonylbis-
MOL FOR: C12 H12 N2 O2 S1
MOL WT : 248.30
------------------------------ 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) = 0.77
Log Kow (Exper. database match) = 0.97
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 438.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.68E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.57E-006 (Modified Grain method)
MP (exp database): 175.5 deg C
Subcooled liquid VP: 9.74E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.00013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3589
log Kow used: 0.97 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 380 mg/L (37 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 237.53 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.11E-014 atm-m3/mole (3.15E-009 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: 2.440E-012 atm-m3/mole (2.472E-007 Pa-m3/mole)
VP: 2.68E-008 mm Hg (source: MPBPVP)
WS: 3.59E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (exp database)
Log Kaw used: -11.896 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.866
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1618
Biowin2 (Non-Linear Model) : 0.0130
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3806 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2727 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2762
Biowin6 (MITI Non-Linear Model): 0.0022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4830
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): 0.00013 Pa (9.74E-007 mm Hg)
Log Koa (Koawin est ): 12.866
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0231
Octanol/air (Koa) model: 1.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.455
Mackay model : 0.649
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.0288 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.789 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.552 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 257.4 L/kg (MCI method)
Log Koc: 2.411 (MCI method)
Koc : 27.69 L/kg (Kow method)
Log Koc: 1.442 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1780 days (HL = 0.06637 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.204 (BCF = 1.6)
Log BAF Arnot-Gobas method (upper trophic) = 0.204 (BAF = 1.6)
log Kow used: 0.97 (expkow database)
Volatilization from Water:
Henry LC: 3.11E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.966E+010 hours (1.236E+009 days)
Half-Life from Model Lake : 3.236E+011 hours (1.348E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 4.69e-007 5.58 1000
Water 13.8 900 1000
Soil 86 1.8e+003 1000
Sediment 0.203 8.1e+003 0
Persistence Time: 1.74e+003 hr