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CAS Number: 773-64-8
SMILES : CLS(=O)(=O)c(c(cc1C)C)c(c1)C
CHEM : BENZENESULFONYL CHLORIDE, 2,4,6-TRIMETHYL-
MOL FOR: C9 H11 CL1 O2 S1
MOL WT : 218.70
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 318.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000376 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0501 (Modified Grain method)
MP (exp database): 55-57 deg C
Subcooled liquid VP: 0.000711 mm Hg (25 deg C, Mod-Grain method)
: 0.0948 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.262
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 865.11 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acid Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-005 atm-m3/mole (1.19E+000 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: 2.539E-005 atm-m3/mole (2.572E+000 Pa-m3/mole)
VP: 0.000376 mm Hg (source: MPBPVP)
WS: 4.26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -3.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.897
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8074
Biowin2 (Non-Linear Model) : 0.8368
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4913 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3266 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2023
Biowin6 (MITI Non-Linear Model): 0.0675
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4701
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): 0.0948 Pa (0.000711 mm Hg)
Log Koa (Koawin est ): 7.897
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16E-005
Octanol/air (Koa) model: 1.94E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00114
Mackay model : 0.00253
Octanol/air (Koa) model: 0.00155
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8249 E-12 cm3/molecule-sec
Half-Life = 1.367 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.403 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00183 (Junge-Pankow, Mackay avg)
0.00155 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 216.7 L/kg (MCI method)
Log Koc: 2.336 (MCI method)
Koc : 4168 L/kg (Kow method)
Log Koc: 3.620 (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 = 2.691 (BCF = 490.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3116 days (HL = 0.488 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.293 (BCF = 196.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.293 (BAF = 196.4)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 1.18E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 74.89 hours (3.12 days)
Half-Life from Model Lake : 940.9 hours (39.21 days)
Removal In Wastewater Treatment:
Total removal: 60.31 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.52 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.21 32.8 1000
Water 20.6 900 1000
Soil 78 1.8e+003 1000
Sediment 0.259 8.1e+003 0
Persistence Time: 962 hr