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CAS Number: 58-94-6

SMILES : NS(=O)(=O)c1c(CL)cc2N=CNS(=O)(=O)c2c1

CHEM : Chlorothiazide

MOL FOR: C7 H6 CL1 N3 O4 S2

MOL WT : 295.72

------------------------------ 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) = -0.23

Log Kow (Exper. database match) = -0.24

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 536.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 229.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.39E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 8.52E-011 (Modified Grain method)

MP (exp database): 350 dec deg C

Subcooled liquid VP: 3.29E-009 mm Hg (25 deg C, Mod-Grain method)

: 4.39E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1854

log Kow used: -0.24 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 266 mg/L (30 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 70428 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.05E-012 atm-m3/mole (4.10E-007 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: 1.341E-016 atm-m3/mole (1.359E-011 Pa-m3/mole)

VP: 6.39E-013 mm Hg (source: MPBPVP)

WS: 1.85E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.24 (exp database)

Log Kaw used: -9.781 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.541

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4243

Biowin2 (Non-Linear Model) : 0.0389

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3391 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2558 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1326

Biowin6 (MITI Non-Linear Model): 0.0022

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2824

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): 4.39E-007 Pa (3.29E-009 mm Hg)

Log Koa (Koawin est ): 9.541

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.84

Octanol/air (Koa) model: 0.000853

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.996

Mackay model : 0.998

Octanol/air (Koa) model: 0.0639

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.0815 E-12 cm3/molecule-sec

Half-Life = 0.592 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.099 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.997 (Junge-Pankow, Mackay avg)

0.0639 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 65.09 L/kg (MCI method)

Log Koc: 1.813 (MCI method)

Koc : 12.4 L/kg (Kow method)

Log Koc: 1.093 (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) = -1.3761 days (HL = 0.04206 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9315)

Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9315)

log Kow used: -0.24 (expkow database)

Volatilization from Water:

Henry LC: 4.05E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.486E+008 hours (1.036E+007 days)

Half-Life from Model Lake : 2.712E+009 hours (1.13E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.2 14.2 1000

Water 21.9 900 1000

Soil 77.8 1.8e+003 1000

Sediment 0.11 8.1e+003 0

Persistence Time: 1.24e+003 hr

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