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CAS Num: 054957-02-7


CHEM : 2-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]-

MOL FOR: C8 H18 O1 S2

MOL WT : 194.35

------------------------------ 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) = 2.05

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

Boiling Pt (deg C): 266.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00112 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.15 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 828.9

log Kow used: 2.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1792.4 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 : 5.58E-009 atm-m3/mole (5.65E-004 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: 3.455E-007 atm-m3/mole (3.501E-002 Pa-m3/mole)

VP: 0.00112 mm Hg (source: MPBPVP)

WS: 829 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.05 (KowWin est)

Log Kaw used: -6.642 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.692

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8137

Biowin2 (Non-Linear Model) : 0.7968

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9296 (weeks )

Biowin4 (Primary Survey Model) : 3.6968 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0940

Biowin6 (MITI Non-Linear Model): 0.0830

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0128

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): 0.152 Pa (0.00114 mm Hg)

Log Koa (Koawin est ): 8.692

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

Mackay model : 1.97E-005

Octanol/air (Koa) model: 0.000121

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000712

Mackay model : 0.00158

Octanol/air (Koa) model: 0.00957

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 99.1979 E-12 cm3/molecule-sec

Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.294 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00114 (Junge-Pankow, Mackay avg)

0.00957 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 72.59 L/kg (MCI method)

Log Koc: 1.861 (MCI method)

Koc : 44.42 L/kg (Kow method)

Log Koc: 1.648 (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 = 1.020 (BCF = 10.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2513 days (HL = 0.05607 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.849 (BCF = 7.066)

Log BAF Arnot-Gobas method (upper trophic) = 0.849 (BAF = 7.066)

log Kow used: 2.05 (estimated)

Volatilization from Water:

Henry LC: 5.58E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.463E+005 hours (6095 days)

Half-Life from Model Lake : 1.596E+006 hours (6.649E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.29 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.20 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 0.0751 2.59 1000

Water 22.8 360 1000

Soil 77 720 1000

Sediment 0.109 3.24e+003 0

Persistence Time: 619 hr

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