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CAS Number: 252736-39-3

SMILES : CC1CC(C(O1)C)SC(=O)C

CHEM :

MOL FOR: C8 H14 O2 S1

MOL WT : 174.26

------------------------------ 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) = 1.09

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

Boiling Pt (deg C): 240.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0445 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.93 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6888

log Kow used: 1.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 29771 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.26E-007 atm-m3/mole (1.28E-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: 1.481E-006 atm-m3/mole (1.501E-001 Pa-m3/mole)

VP: 0.0445 mm Hg (source: MPBPVP)

WS: 6.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.09 (KowWin est)

Log Kaw used: -5.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.378

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3172

Biowin2 (Non-Linear Model) : 0.0524

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8054 (weeks )

Biowin4 (Primary Survey Model) : 3.5866 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2535

Biowin6 (MITI Non-Linear Model): 0.0626

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3385

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): 5.69 Pa (0.0427 mm Hg)

Log Koa (Koawin est ): 6.378

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

Mackay model : 5.27E-007

Octanol/air (Koa) model: 5.86E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.9E-005

Mackay model : 4.22E-005

Octanol/air (Koa) model: 4.69E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.6739 E-12 cm3/molecule-sec

Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.476 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.06E-005 (Junge-Pankow, Mackay avg)

4.69E-005 (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 : 16.15 L/kg (Kow method)

Log Koc: 1.208 (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 = 0.386 (BCF = 2.432 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8029 days (HL = 0.1574 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.303 (BCF = 2.009)

Log BAF Arnot-Gobas method (upper trophic) = 0.303 (BAF = 2.009)

log Kow used: 1.09 (estimated)

Volatilization from Water:

Henry LC: 1.26E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6135 hours (255.6 days)

Half-Life from Model Lake : 6.704E+004 hours (2793 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.76 8.95 1000

Water 37.2 360 1000

Soil 62 720 1000

Sediment 0.0837 3.24e+003 0

Persistence Time: 426 hr

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