SMILES : S(c(cccc1)c1)C
CHEM : Benzene, (methylthio)-
CAS NUM: 000100-68-5
MOL FOR: C7 H8 S1
MOL WT : 124.20
------------------------------ 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) = 2.59
Log Kow (Exper. database match) = 2.74
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 188.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.511 (Mean VP of Antoine & Grain methods)
BP (exp database): 193 deg C
VP (exp database): 4.85E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 442.6
log Kow used: 2.74 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 506 mg/L (25 deg C)
Exper. Ref: SUZUKI,T ET AL (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 239.26 mg/L
Wat Sol (Exper. database match) = 506.00
Exper. Ref: SUZUKI,T ET AL (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.57E-004 atm-m3/mole
Group Method: 2.56E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.887E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.74 (exp database)
Log Kaw used: -2.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.933
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8165
Biowin2 (Non-Linear Model) : 0.9545
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9467 (weeks )
Biowin4 (Primary Survey Model) : 3.6734 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3841
Biowin6 (MITI Non-Linear Model): 0.3918
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4975
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5852
BioHC Half-Life (days) : 3.8481
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 64.7 Pa (0.485 mm Hg)
Log Koa (Koawin est ): 4.933
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.64E-008
Octanol/air (Koa) model: 2.1E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.68E-006
Mackay model : 3.71E-006
Octanol/air (Koa) model: 1.68E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.6315 E-12 cm3/molecule-sec
Half-Life = 0.785 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.416 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.69E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 517.8
Log Koc: 2.714
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 = 1.410 (BCF = 25.69)
log Kow used: 2.74 (expkow database)
Volatilization from Water:
Henry LC: 0.000256 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.079 hours
Half-Life from Model Lake : 133.7 hours (5.569 days)
Removal In Wastewater Treatment:
Total removal: 14.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.63 percent
Total to Air: 10.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.81 18.8 1000
Water 22.2 360 1000
Soil 74.7 720 1000
Sediment 0.232 3.24e+003 0
Persistence Time: 373 hr