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CAS Number: 25057-89-0
SMILES : O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12
CHEM : 1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-(1-methylethyl)-, 2,2-dioxide
MOL FOR: C10 H12 N2 O3 S1
MOL WT : 240.28
------------------------------ 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) = 1.67
Log Kow (Exper. database match) = 2.34
Exper. Ref: SAITO,H ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 415.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.56E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.41E-005 (Modified Grain method)
MP (exp database): 138 deg C
VP (exp database): 3.45E-06 mm Hg (4.60E-004 Pa) at 20 deg C
Subcooled liquid VP: 4.52E-005 mm Hg (20 deg C, exp database VP )
: 0.00603 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 268.6
log Kow used: 2.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L (20 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 268.13 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-010 atm-m3/mole (2.01E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.18E-09 atm-m3/mole (2.21E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.013E-010 atm-m3/mole (3.053E-005 Pa-m3/mole)
VP: 2.56E-007 mm Hg (source: MPBPVP)
WS: 269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (exp database)
Log Kaw used: -7.050 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6332
Biowin2 (Non-Linear Model) : 0.4005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6682 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5011 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0197
Biowin6 (MITI Non-Linear Model): 0.0181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1294
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): 0.00603 Pa (4.52E-005 mm Hg)
Log Koa (Koawin est ): 9.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000498
Octanol/air (Koa) model: 0.000603
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0177
Mackay model : 0.0383
Octanol/air (Koa) model: 0.046
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.1752 E-12 cm3/molecule-sec
Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.064 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.028 (Junge-Pankow, Mackay avg)
0.046 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 128.3 L/kg (Kow method)
Log Koc: 2.108 (Kow method)
Experimental Log Koc: 1.52 (database)
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 = 1.211 (BCF = 16.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0003 days (HL = 1.001 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.353 (BCF = 22.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.353 (BAF = 22.55)
log Kow used: 2.34 (expkow database)
Volatilization from Water:
Henry LC: 2.18E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.163E+005 hours (1.735E+004 days)
Half-Life from Model Lake : 4.542E+006 hours (1.892E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 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 0.0263 4.13 1000
Water 35.7 900 1000
Soil 64.2 1.8e+003 1000
Sediment 0.0853 8.1e+003 0
Persistence Time: 1.08e+003 hr