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CAS Num: 094291-50-6

SMILES : SC(CCC)CCOC

CHEM : 3-Hexanethiol, 1-methoxy-

MOL FOR: C7 H16 O1 S1

MOL WT : 148.27

------------------------------ 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) = 2.39

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

Boiling Pt (deg C): 183.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -33.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.811 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 108 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 698.7

log Kow used: 2.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 973.92 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 : 1.26E-004 atm-m3/mole (1.28E+001 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: 2.264E-004 atm-m3/mole (2.294E+001 Pa-m3/mole)

VP: 0.811 mm Hg (source: MPBPVP)

WS: 699 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.39 (KowWin est)

Log Kaw used: -2.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.678

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3296

Biowin2 (Non-Linear Model) : 0.0741

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8629 (weeks )

Biowin4 (Primary Survey Model) : 3.6241 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4203

Biowin6 (MITI Non-Linear Model): 0.4490

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3578

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): 98.3 Pa (0.737 mm Hg)

Log Koa (Koawin est ): 4.678

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

Mackay model : 3.05E-008

Octanol/air (Koa) model: 1.17E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.1E-006

Mackay model : 2.44E-006

Octanol/air (Koa) model: 9.36E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 69.9806 E-12 cm3/molecule-sec

Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.834 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.77E-006 (Junge-Pankow, Mackay avg)

9.36E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 94.19 L/kg (MCI method)

Log Koc: 1.974 (MCI method)

Koc : 143.4 L/kg (Kow method)

Log Koc: 2.156 (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 = 1.246 (BCF = 17.61 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8094 days (HL = 0.1551 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.251 (BCF = 17.83)

Log BAF Arnot-Gobas method (upper trophic) = 1.251 (BAF = 17.83)

log Kow used: 2.39 (estimated)

Volatilization from Water:

Henry LC: 0.000126 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.901 hours

Half-Life from Model Lake : 177.4 hours (7.391 days)

Removal In Wastewater Treatment:

Total removal: 8.61 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.60 percent

Total to Air: 5.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.66 3.67 1000

Water 26.6 360 1000

Soil 72.6 720 1000

Sediment 0.149 3.24e+003 0

Persistence Time: 359 hr

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