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CAS Number: 57246-59-0

SMILES : CCCCc1c(scn1)CCC

CHEM :

MOL FOR: C10 H17 N1 S1

MOL WT : 183.31

------------------------------ 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) = 4.54

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

Boiling Pt (deg C): 264.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00515 (Modified Grain method)

VP (Pa, 25 deg C) : 0.687 (Modified Grain method)

Subcooled liquid VP: 0.0128 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6.996

log Kow used: 4.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.5 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.92E-005 atm-m3/mole (1.95E+000 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: 1.776E-004 atm-m3/mole (1.799E+001 Pa-m3/mole)

VP: 0.00515 mm Hg (source: MPBPVP)

WS: 7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.54 (KowWin est)

Log Kaw used: -3.105 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.645

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8780

Biowin2 (Non-Linear Model) : 0.9678

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9427 (weeks )

Biowin4 (Primary Survey Model) : 3.7153 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2127

Biowin6 (MITI Non-Linear Model): 0.1725

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0982

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): 1.71 Pa (0.0128 mm Hg)

Log Koa (Koawin est ): 7.645

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

Mackay model : 1.76E-006

Octanol/air (Koa) model: 1.08E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.35E-005

Mackay model : 0.000141

Octanol/air (Koa) model: 0.000866

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.4209 E-12 cm3/molecule-sec

Half-Life = 1.270 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.242 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000102 (Junge-Pankow, Mackay avg)

0.000866 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4627 L/kg (MCI method)

Log Koc: 3.665 (MCI method)

Koc : 8707 L/kg (Kow method)

Log Koc: 3.940 (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 = 2.665 (BCF = 461.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5053 days (HL = 0.3124 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.108 (BCF = 128.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.108 (BAF = 128.2)

log Kow used: 4.54 (estimated)

Volatilization from Water:

Henry LC: 1.92E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 42.67 hours (1.778 days)

Half-Life from Model Lake : 579 hours (24.12 days)

Removal In Wastewater Treatment:

Total removal: 58.37 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 57.43 percent

Total to Air: 0.41 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.2 30.5 1000

Water 22.5 360 1000

Soil 72.1 720 1000

Sediment 3.21 3.24e+003 0

Persistence Time: 481 hr

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