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CAS Num: 000628-29-5


CHEM : Butane, 1-(methylthio)-

MOL FOR: C5 H12 S1

MOL WT : 104.21

------------------------------ 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): 116.75 (Adapted Stein & Brown method)

Melting Pt (deg C): -69.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.79E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -97.8 deg C

BP (exp database): 123.5 deg C

VP (exp database): 1.56E+01 mm Hg (2.08E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1028

log Kow used: 2.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 820.87 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.84E-003 atm-m3/mole (1.86E+002 Pa-m3/mole)

Group Method: 3.97E-003 atm-m3/mole (4.02E+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: 1.787E-003 atm-m3/mole (1.811E+002 Pa-m3/mole)

VP: 13.4 mm Hg (source: MPBPVP)

WS: 1.03E+003 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: -1.124 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.514

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8064

Biowin2 (Non-Linear Model) : 0.9668

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9665 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5512

Biowin6 (MITI Non-Linear Model): 0.6994

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4372

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5616

BioHC Half-Life (days) : 3.6442

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.08E+003 Pa (15.6 mm Hg)

Log Koa (Koawin est ): 3.514

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

Mackay model : 1.44E-009

Octanol/air (Koa) model: 8.02E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.21E-008

Mackay model : 1.15E-007

Octanol/air (Koa) model: 6.41E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.4507 E-12 cm3/molecule-sec

Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.882 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.37E-008 (Junge-Pankow, Mackay avg)

6.41E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 131.5 L/kg (MCI method)

Log Koc: 2.119 (MCI method)

Koc : 118.5 L/kg (Kow method)

Log Koc: 2.074 (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 = 17.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4721 days (HL = 0.3372 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.340 (BCF = 21.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.340 (BAF = 21.88)

log Kow used: 2.39 (estimated)

Volatilization from Water:

Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.192 hours

Half-Life from Model Lake : 98.6 hours (4.108 days)

Removal In Wastewater Treatment:

Total removal: 61.74 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 1.56 percent

Total to Air: 60.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 12.1 17.8 1000

Water 43.1 208 1000

Soil 44.6 416 1000

Sediment 0.256 1.87e+003 0

Persistence Time: 117 hr

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