SMILES : S(Cc(cccc1)c1)C
CHEM : Benzene, (methylthio)methyl -
CAS NUM: 000766-92-7
MOL FOR: C8 H10 S1
MOL WT : 138.23
------------------------------ 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) = 2.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 208.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods)
MP (exp database): -30 deg C
BP (exp database): 210 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 486.3
log Kow used: 2.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 163.3 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.34E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.153E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.63 (KowWin est)
Log Kaw used: -2.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.216
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8098
Biowin2 (Non-Linear Model) : 0.9451
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9157 (weeks )
Biowin4 (Primary Survey Model) : 3.6532 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2867
Biowin6 (MITI Non-Linear Model): 0.2750
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4902
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7627
BioHC Half-Life (days) : 5.7897
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 26.8 Pa (0.201 mm Hg)
Log Koa (Koawin est ): 5.216
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 4.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-006
Mackay model : 8.96E-006
Octanol/air (Koa) model: 3.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.8911 E-12 cm3/molecule-sec
Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.619 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 955
Log Koc: 2.980
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 = 1.323 (BCF = 21.02)
log Kow used: 2.63 (estimated)
Volatilization from Water:
Henry LC: 6.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 19.72 hours
Half-Life from Model Lake : 230.1 hours (9.588 days)
Removal In Wastewater Treatment:
Total removal: 6.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.35 percent
Total to Air: 3.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.92 17.2 1000
Water 24.5 360 1000
Soil 73.3 720 1000
Sediment 0.212 3.24e+003 0
Persistence Time: 419 hr