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CAS Num: 013679-85-1

SMILES : O=C(CCS1)C1C

CHEM : 3(2H)-Thiophenone, dihydro-2-methyl-

MOL FOR: C5 H8 O1 S1

MOL WT : 116.18

------------------------------ 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) = 0.16

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

Boiling Pt (deg C): 184.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.787 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 105 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 7.611e+004

log Kow used: 0.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57582 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.09E-007 atm-m3/mole (3.14E-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: 1.581E-006 atm-m3/mole (1.602E-001 Pa-m3/mole)

VP: 0.787 mm Hg (source: MPBPVP)

WS: 7.61E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.16 (KowWin est)

Log Kaw used: -4.898 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.058

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6991

Biowin2 (Non-Linear Model) : 0.7122

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9200 (weeks )

Biowin4 (Primary Survey Model) : 3.6579 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5366

Biowin6 (MITI Non-Linear Model): 0.5910

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1640

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 95.5 Pa (0.716 mm Hg)

Log Koa (Koawin est ): 5.058

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

Mackay model : 3.14E-008

Octanol/air (Koa) model: 2.81E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.14E-006

Mackay model : 2.51E-006

Octanol/air (Koa) model: 2.24E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.2291 E-12 cm3/molecule-sec

Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.547 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.82E-006 (Junge-Pankow, Mackay avg)

2.24E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.61 L/kg (MCI method)

Log Koc: 1.193 (MCI method)

Koc : 16.19 L/kg (Kow method)

Log Koc: 1.209 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5167 days (HL = 0.03043 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9767)

Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9767)

log Kow used: 0.16 (estimated)

Volatilization from Water:

Henry LC: 3.09E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2043 hours (85.14 days)

Half-Life from Model Lake : 2.238E+004 hours (932.6 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.896 9.09 1000

Water 36.1 360 1000

Soil 63 720 1000

Sediment 0.0896 3.24e+003 0

Persistence Time: 411 hr

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