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CAS Number: 198969-42-5

SMILES : CC1C(C(C(C(O1)Oc2ccc(cc2)CNC(=S)OC(#N))O)O)O

CHEM :

MOL FOR: C15 H18 N2 O6 S1

MOL WT : 354.38

------------------------------ 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) = -1.32

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

Boiling Pt (deg C): 548.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 235.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.66E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 3.54E-013 (Modified Grain method)

Subcooled liquid VP: 4.89E-013 mm Hg (25 deg C, Mod-Grain method)

: 6.51E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2095

log Kow used: -1.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.8765e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiocarbamates, Mono

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: 5.920E-019 atm-m3/mole (5.999E-014 Pa-m3/mole)

VP: 2.66E-015 mm Hg (source: MPBPVP)

WS: 2.1E+003 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) : 0.8396

Biowin2 (Non-Linear Model) : 0.5371

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8292 (weeks )

Biowin4 (Primary Survey Model) : 3.7922 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3778

Biowin6 (MITI Non-Linear Model): 0.0230

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8838

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): 6.52E-011 Pa (4.89E-013 mm Hg)

Log Koa (): not available

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

Mackay model : 4.6E+004

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 152.5793 E-12 cm3/molecule-sec

Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.841 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (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 : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 1.019 L/kg (Kow method)

Log Koc: 0.008 (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) = -2.5206 days (HL = 0.003016 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8939)

log Kow used: -1.32 (estimated)

Volatilization from Water:

Henry LC: 5.92E-019 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.862E+015 hours (7.757E+013 days)

Half-Life from Model Lake : 2.031E+016 hours (8.462E+014 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 3.57e-005 1.68 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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