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CAS Number: 55764-28-8

SMILES : Cc1cc(c(o1)C)SC(=O)CC(C)C

CHEM : S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate

MOL FOR: C11 H16 O2 S1

MOL WT : 212.31

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

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 v1.67 estimate) = 4.06

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

Boiling Pt (deg C): 288.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00126 (Modified Grain method)

VP (Pa, 25 deg C) : 0.169 (Modified Grain method)

Subcooled liquid VP: 0.00357 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 12.94

log Kow used: 4.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 63.34 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.55E-005 atm-m3/mole (3.59E+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: 2.720E-005 atm-m3/mole (2.756E+000 Pa-m3/mole)

VP: 0.00126 mm Hg (source: MPBPVP)

WS: 12.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.06 (KowWin est)

Log Kaw used: -2.838 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.898

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7558

Biowin2 (Non-Linear Model) : 0.7592

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5803 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4044 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1712

Biowin6 (MITI Non-Linear Model): 0.0758

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3019

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): 0.476 Pa (0.00357 mm Hg)

Log Koa (Koawin est ): 6.898

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

Mackay model : 6.3E-006

Octanol/air (Koa) model: 1.94E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000228

Mackay model : 0.000504

Octanol/air (Koa) model: 0.000155

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.6238 E-12 cm3/molecule-sec

Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.401 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000366 (Junge-Pankow, Mackay avg)

0.000155 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 237.9 L/kg (MCI method)

Log Koc: 2.376 (MCI method)

Koc : 874 L/kg (Kow method)

Log Koc: 2.942 (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 = 2.344 (BCF = 221 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4201 days (HL = 0.3801 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.154 (BCF = 142.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.154 (BAF = 142.4)

log Kow used: 4.06 (estimated)

Volatilization from Water:

Henry LC: 3.55E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 25.52 hours (1.063 days)

Half-Life from Model Lake : 400.6 hours (16.69 days)

Removal In Wastewater Treatment:

Total removal: 33.91 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 32.31 percent

Total to Air: 1.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.177 2.8 1000

Water 19.3 900 1000

Soil 80.3 1.8e+003 1000

Sediment 0.264 8.1e+003 0

Persistence Time: 905 hr

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