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CAS Number: 180031-78-1

SMILES : CC(CC(=O)C)SCc1ccco1

CHEM : 4-(furan-2-ylmethylsulfanyl)pentan-2-one

MOL FOR: C10 H14 O2 S1

MOL WT : 198.28

------------------------------ 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) = 1.84

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

Boiling Pt (deg C): 272.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00483 (Modified Grain method)

VP (Pa, 25 deg C) : 0.644 (Modified Grain method)

Subcooled liquid VP: 0.00819 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1203

log Kow used: 1.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1196.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.51E-008 atm-m3/mole (7.61E-003 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: 1.047E-006 atm-m3/mole (1.061E-001 Pa-m3/mole)

VP: 0.00483 mm Hg (source: MPBPVP)

WS: 1.2E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.84 (KowWin est)

Log Kaw used: -5.513 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.353

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6600

Biowin2 (Non-Linear Model) : 0.4354

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7385 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5394 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2085

Biowin6 (MITI Non-Linear Model): 0.1467

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1484

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): 1.09 Pa (0.00819 mm Hg)

Log Koa (Koawin est ): 7.353

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

Mackay model : 2.75E-006

Octanol/air (Koa) model: 5.53E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.92E-005

Mackay model : 0.00022

Octanol/air (Koa) model: 0.000442

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 169.7673 E-12 cm3/molecule-sec

Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.756 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000159 (Junge-Pankow, Mackay avg)

0.000442 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 493.4 L/kg (MCI method)

Log Koc: 2.693 (MCI method)

Koc : 137.5 L/kg (Kow method)

Log Koc: 2.138 (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 = 0.880 (BCF = 7.578 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2320 days (HL = 0.05861 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.714 (BCF = 5.173)

Log BAF Arnot-Gobas method (upper trophic) = 0.714 (BAF = 5.173)

log Kow used: 1.84 (estimated)

Volatilization from Water:

Henry LC: 7.51E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.098E+004 hours (457.5 days)

Half-Life from Model Lake : 1.199E+005 hours (4995 days)

Removal In Wastewater Treatment:

Total removal: 2.13 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0622 1.51 1000

Water 18.6 900 1000

Soil 80.8 1.8e+003 1000

Sediment 0.507 8.1e+003 0

Persistence Time: 1.07e+003 hr

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