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CAS Number:

SMILES : CC(C)Cc1c(scn1)OC

CHEM :

MOL FOR: C8 H13 N1 O1 S1

MOL WT : 171.26

------------------------------ 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) = 3.02

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

Boiling Pt (deg C): 236.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0344 (Modified Grain method)

VP (Pa, 25 deg C) : 4.59 (Modified Grain method)

Subcooled liquid VP: 0.052 mm Hg (25 deg C, Mod-Grain method)

: 6.93 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 159.6

log Kow used: 3.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 307.55 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.85E-007 atm-m3/mole (5.93E-002 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: 4.857E-005 atm-m3/mole (4.921E+000 Pa-m3/mole)

VP: 0.0344 mm Hg (source: MPBPVP)

WS: 160 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.02 (KowWin est)

Log Kaw used: -4.621 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.641

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8526

Biowin2 (Non-Linear Model) : 0.9678

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6877 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6092 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3010

Biowin6 (MITI Non-Linear Model): 0.2420

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3923

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): 6.93 Pa (0.052 mm Hg)

Log Koa (Koawin est ): 7.641

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

Mackay model : 4.33E-007

Octanol/air (Koa) model: 1.07E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.56E-005

Mackay model : 3.46E-005

Octanol/air (Koa) model: 0.000858

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.1746 E-12 cm3/molecule-sec

Half-Life = 1.732 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.787 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.51E-005 (Junge-Pankow, Mackay avg)

0.000858 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 447.1 L/kg (MCI method)

Log Koc: 2.650 (MCI method)

Koc : 448.2 L/kg (Kow method)

Log Koc: 2.651 (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 = 1.660 (BCF = 45.74 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9059 days (HL = 0.1242 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.541 (BCF = 34.73)

Log BAF Arnot-Gobas method (upper trophic) = 1.541 (BAF = 34.73)

log Kow used: 3.02 (estimated)

Volatilization from Water:

Henry LC: 5.85E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1311 hours (54.63 days)

Half-Life from Model Lake : 1.441E+004 hours (600.5 days)

Removal In Wastewater Treatment:

Total removal: 5.89 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.74 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.94 41.6 1000

Water 18 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.446 8.1e+003 0

Persistence Time: 1.14e+003 hr

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