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CAS Num: 000628-29-5
SMILES : S(CCCC)C
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