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CAS Number: 33959-27-2


CHEM : 3-methyl-4-sulfanylbutan-2-ol

MOL FOR: C5 H12 O1 S1

MOL WT : 120.21

------------------------------ 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) = 1.13

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

Boiling Pt (deg C): 179.03 (Adapted Stein & Brown method)

Melting Pt (deg C): -34.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.256 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 34.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.088e+004

log Kow used: 1.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20258 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 : 2.97E-007 atm-m3/mole (3.01E-002 Pa-m3/mole)

Group Method: 1.90E-007 atm-m3/mole (1.92E-002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.722E-006 atm-m3/mole (3.771E-001 Pa-m3/mole)

VP: 0.256 mm Hg (source: MPBPVP)

WS: 1.09E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.13 (KowWin est)

Log Kaw used: -4.916 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.046

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8490

Biowin2 (Non-Linear Model) : 0.9183

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0935 (weeks )

Biowin4 (Primary Survey Model) : 3.8038 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4645

Biowin6 (MITI Non-Linear Model): 0.5813

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5040

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): 30.4 Pa (0.228 mm Hg)

Log Koa (Koawin est ): 6.046

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

Mackay model : 9.87E-008

Octanol/air (Koa) model: 2.73E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.56E-006

Mackay model : 7.89E-006

Octanol/air (Koa) model: 2.18E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.2221 E-12 cm3/molecule-sec

Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.412 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.73E-006 (Junge-Pankow, Mackay avg)

2.18E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.71 L/kg (MCI method)

Log Koc: 0.940 (MCI method)

Koc : 13.76 L/kg (Kow method)

Log Koc: 1.139 (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 = 0.412 (BCF = 2.581 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4280 days (HL = 0.03732 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.233 (BCF = 1.711)

Log BAF Arnot-Gobas method (upper trophic) = 0.233 (BAF = 1.711)

log Kow used: 1.13 (estimated)

Volatilization from Water:

Henry LC: 1.9E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3380 hours (140.8 days)

Half-Life from Model Lake : 3.696E+004 hours (1540 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.536 4.82 1000

Water 39.5 360 1000

Soil 59.9 720 1000

Sediment 0.0867 3.24e+003 0

Persistence Time: 392 hr

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