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CAS Number: 136954-25-1


CHEM : 3-acetylsulfanylhexyl acetate

MOL FOR: C10 H18 O3 S1

MOL WT : 218.31

------------------------------ 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) = 2.15

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

Boiling Pt (deg C): 284.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0028 (Modified Grain method)

VP (Pa, 25 deg C) : 0.373 (Modified Grain method)

Subcooled liquid VP: 0.00441 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 516.3

log Kow used: 2.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1296.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.13E-007 atm-m3/mole (6.21E-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: 1.558E-006 atm-m3/mole (1.578E-001 Pa-m3/mole)

VP: 0.0028 mm Hg (source: MPBPVP)

WS: 516 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.15 (KowWin est)

Log Kaw used: -4.601 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.751

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8178

Biowin2 (Non-Linear Model) : 0.9818

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8569 (weeks )

Biowin4 (Primary Survey Model) : 3.7617 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5546

Biowin6 (MITI Non-Linear Model): 0.5856

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7073

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): 0.588 Pa (0.00441 mm Hg)

Log Koa (Koawin est ): 6.751

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

Mackay model : 5.1E-006

Octanol/air (Koa) model: 1.38E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000184

Mackay model : 0.000408

Octanol/air (Koa) model: 0.000111

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.1581 E-12 cm3/molecule-sec

Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.700 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000296 (Junge-Pankow, Mackay avg)

0.000111 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 13.08 L/kg (MCI method)

Log Koc: 1.117 (MCI method)

Koc : 65.99 L/kg (Kow method)

Log Koc: 1.819 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.083 (BCF = 12.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5570 days (HL = 0.02773 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.750 (BCF = 5.628)

Log BAF Arnot-Gobas method (upper trophic) = 0.750 (BAF = 5.628)

log Kow used: 2.15 (estimated)

Volatilization from Water:

Henry LC: 6.13E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1413 hours (58.86 days)

Half-Life from Model Lake : 1.554E+004 hours (647.3 days)

Removal In Wastewater Treatment:

Total removal: 2.44 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.31 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.33 13.4 1000

Water 37.4 360 1000

Soil 61.2 720 1000

Sediment 0.089 3.24e+003 0

Persistence Time: 399 hr

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