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CAS Num: 038205-61-7

SMILES : s(c(n1)C)c(c1C)CC


MOL FOR: C7 H11 N1 S1

MOL WT : 141.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.13

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

Boiling Pt (deg C): 209.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.178 (Modified Grain method)

VP (Pa, 25 deg C) : 23.7 (Modified Grain method)

Subcooled liquid VP: 0.202 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 177.1

log Kow used: 3.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 339.36 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.84E-006 atm-m3/mole (6.93E-001 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: 1.868E-004 atm-m3/mole (1.892E+001 Pa-m3/mole)

VP: 0.178 mm Hg (source: MPBPVP)

WS: 177 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.13 (KowWin est)

Log Kaw used: -3.553 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.683

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8443

Biowin2 (Non-Linear Model) : 0.9390

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6625 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4384 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3196

Biowin6 (MITI Non-Linear Model): 0.2607

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1088

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): 26.9 Pa (0.202 mm Hg)

Log Koa (Koawin est ): 6.683

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

Mackay model : 1.11E-007

Octanol/air (Koa) model: 1.18E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.02E-006

Mackay model : 8.91E-006

Octanol/air (Koa) model: 9.46E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.7733 E-12 cm3/molecule-sec

Half-Life = 3.857 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 46.282 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.47E-006 (Junge-Pankow, Mackay avg)

9.46E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 643 L/kg (MCI method)

Log Koc: 2.808 (MCI method)

Koc : 520.1 L/kg (Kow method)

Log Koc: 2.716 (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 v3.00):

Log BCF from regression-based method = 1.730 (BCF = 53.65 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1108 days (HL = 0.07748 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.419 (BCF = 26.24)

Log BAF Arnot-Gobas method (upper trophic) = 1.419 (BAF = 26.24)

log Kow used: 3.13 (estimated)

Volatilization from Water:

Henry LC: 6.84E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 102.9 hours (4.289 days)

Half-Life from Model Lake : 1223 hours (50.94 days)

Removal In Wastewater Treatment:

Total removal: 7.31 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.81 percent

Total to Air: 0.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.8 92.6 1000

Water 18.3 900 1000

Soil 79.2 1.8e+003 1000

Sediment 0.649 8.1e+003 0

Persistence Time: 1.06e+003 hr

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