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CAS Number: 136954-22-8


CHEM : 3-sulfanylhexyl hexanoate

MOL FOR: C12 H24 O2 S1

MOL WT : 232.38

------------------------------ 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) = 4.66

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

Boiling Pt (deg C): 294.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00255 (Modified Grain method)

VP (Pa, 25 deg C) : 0.34 (Modified Grain method)

Subcooled liquid VP: 0.00262 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3.077

log Kow used: 4.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.1715 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Thiols and Mercaptans

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

Bond Method : 7.97E-005 atm-m3/mole (8.07E+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: 2.534E-004 atm-m3/mole (2.568E+001 Pa-m3/mole)

VP: 0.00255 mm Hg (source: MPBPVP)

WS: 3.08 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.66 (KowWin est)

Log Kaw used: -2.487 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.147

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9195

Biowin2 (Non-Linear Model) : 0.9964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1242 (weeks )

Biowin4 (Primary Survey Model) : 4.0105 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7100

Biowin6 (MITI Non-Linear Model): 0.8373

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5731

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): 0.349 Pa (0.00262 mm Hg)

Log Koa (Koawin est ): 7.147

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

Mackay model : 8.59E-006

Octanol/air (Koa) model: 3.44E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00031

Mackay model : 0.000687

Octanol/air (Koa) model: 0.000275

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 65.8718 E-12 cm3/molecule-sec

Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.949 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000498 (Junge-Pankow, Mackay avg)

0.000275 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1141 L/kg (MCI method)

Log Koc: 3.057 (MCI method)

Koc : 2736 L/kg (Kow method)

Log Koc: 3.437 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec

Kb Half-Life at pH 8: 150.863 days

Kb Half-Life at pH 7: 4.130 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.369 (BCF = 23.41 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9337 days (HL = 0.1165 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.695 (BCF = 49.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.695 (BAF = 49.59)

log Kow used: 4.66 (estimated)

Volatilization from Water:

Henry LC: 7.97E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12.75 hours

Half-Life from Model Lake : 267 hours (11.12 days)

Removal In Wastewater Treatment:

Total removal: 64.85 percent

Total biodegradation: 0.57 percent

Total sludge adsorption: 62.96 percent

Total to Air: 1.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.479 3.9 1000

Water 21.6 360 1000

Soil 77 720 1000

Sediment 0.856 3.24e+003 0

Persistence Time: 439 hr

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