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CAS Num: 002084-18-6
SMILES : SC(C)C(C)C
CHEM : 2-BUTANETHIOL, 3-METHYL-
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) = 2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 102.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -87.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 33.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.5E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 692.3
log Kow used: 2.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 722.91 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 : 8.12E-003 atm-m3/mole (8.22E+002 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: 6.695E-003 atm-m3/mole (6.783E+002 Pa-m3/mole)
VP: 33.8 mm Hg (source: MPBPVP)
WS: 692 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.59 (KowWin est)
Log Kaw used: -0.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6979
Biowin2 (Non-Linear Model) : 0.8218
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9689 (weeks )
Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3020
Biowin6 (MITI Non-Linear Model): 0.3489
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2657
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): 4.27E+003 Pa (32 mm Hg)
Log Koa (Koawin est ): 3.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E-010
Octanol/air (Koa) model: 2.88E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.54E-008
Mackay model : 5.62E-008
Octanol/air (Koa) model: 2.3E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.0004 E-12 cm3/molecule-sec
Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.377 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.08E-008 (Junge-Pankow, Mackay avg)
2.3E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 94.94 L/kg (MCI method)
Log Koc: 1.977 (MCI method)
Koc : 176.8 L/kg (Kow method)
Log Koc: 2.247 (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 = 1.378 (BCF = 23.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6543 days (HL = 0.2217 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.445 (BCF = 27.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.445 (BAF = 27.85)
log Kow used: 2.59 (estimated)
Volatilization from Water:
Henry LC: 0.00812 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.115 hours
Half-Life from Model Lake : 97.76 hours (4.073 days)
Removal In Wastewater Treatment:
Total removal: 76.39 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.67 percent
Total to Air: 74.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.49 4.75 1000
Water 67.7 360 1000
Soil 26.5 720 1000
Sediment 0.382 3.24e+003 0
Persistence Time: 92.7 hr