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CAS Num: 001484-17-9

SMILES : S(CC)C(=O)c(ccc1)cc1

CHEM : BENZENECARBOTHIOIC ACID, S-ETHYL ESTER

MOL FOR: C9 H10 O1 S1

MOL WT : 166.24

------------------------------ 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) = 2.68

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

Boiling Pt (deg C): 261.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.6 (Modified Grain method)

Subcooled liquid VP: 0.0145 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 328.5

log Kow used: 2.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 246.82 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.64E-005 atm-m3/mole (1.66E+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: 7.990E-006 atm-m3/mole (8.096E-001 Pa-m3/mole)

VP: 0.012 mm Hg (source: MPBPVP)

WS: 329 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.68 (KowWin est)

Log Kaw used: -3.174 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.854

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7965

Biowin2 (Non-Linear Model) : 0.9204

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8538 (weeks )

Biowin4 (Primary Survey Model) : 3.6128 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3085

Biowin6 (MITI Non-Linear Model): 0.2273

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5235

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): 1.93 Pa (0.0145 mm Hg)

Log Koa (Koawin est ): 5.854

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

Mackay model : 1.55E-006

Octanol/air (Koa) model: 1.75E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.6E-005

Mackay model : 0.000124

Octanol/air (Koa) model: 1.4E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.7741 E-12 cm3/molecule-sec

Half-Life = 1.579 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.947 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.01E-005 (Junge-Pankow, Mackay avg)

1.4E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 60.28 L/kg (MCI method)

Log Koc: 1.780 (MCI method)

Koc : 150.7 L/kg (Kow method)

Log Koc: 2.178 (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 = 1.436 (BCF = 27.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5690 days (HL = 0.2698 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.535 (BCF = 34.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.535 (BAF = 34.26)

log Kow used: 2.68 (estimated)

Volatilization from Water:

Henry LC: 1.64E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 47.35 hours (1.973 days)

Half-Life from Model Lake : 624.6 hours (26.03 days)

Removal In Wastewater Treatment:

Total removal: 4.59 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.60 percent

Total to Air: 0.89 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.04 37.9 1000

Water 29.2 360 1000

Soil 67.7 720 1000

Sediment 0.125 3.24e+003 0

Persistence Time: 423 hr

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