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CAS Number: 7080-50-4
SMILES : O=S(O)(=NCL)c1ccc(cc1)C
CHEM :
MOL FOR: C7 H8 CL1 N1 O2 S1
MOL WT : 205.66
------------------------------ 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) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 355.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.57E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.76E-005 (Modified Grain method)
Subcooled liquid VP: 3.64E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000486 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 529.9
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 657.26 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Haloamine (oxidizing agent)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 3.355E-010 atm-m3/mole (3.400E-005 Pa-m3/mole)
VP: 6.57E-007 mm Hg (source: MPBPVP)
WS: 530 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7043
Biowin2 (Non-Linear Model) : 0.6605
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6698 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4825 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1746
Biowin6 (MITI Non-Linear Model): 0.0676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0826
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): 0.000485 Pa (3.64E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00618
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.183
Mackay model : 0.331
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3643 E-12 cm3/molecule-sec
Half-Life = 7.840 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 94.080 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.257 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3148 L/kg (MCI method)
Log Koc: 3.498 (MCI method)
Koc : 82.73 L/kg (Kow method)
Log Koc: 1.918 (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 = 1.125 (BCF = 13.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6564 days (HL = 0.2206 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.155 (BCF = 14.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.155 (BAF = 14.28)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 3.36E-010 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.503E+006 hours (1.043E+005 days)
Half-Life from Model Lake : 2.73E+007 hours (1.138E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.49 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 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 0.00302 188 1000
Water 11.1 900 1000
Soil 86.9 1.8e+003 1000
Sediment 2 8.1e+003 0
Persistence Time: 1.87e+003 hr