SMILES : SC(C)C(C)SC(C)C(O)C
CHEM : 2-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]-
CAS NUM: 054957-02-7
MOL FOR: C8 H18 O1 S2
MOL WT : 194.35
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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 v0.99h):
Class(es) found:
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.58E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.455E-007 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 54.3
Log Koc: 1.735
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.879 (BCF = 7.568)
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: 2.194E+005 hours (9142 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 0.0772 2.59 1000
Water 24.6 360 1000
Soil 75.2 720 1000
Sediment 0.092 3.24e+003 0
Persistence Time: 603 hr