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CAS Num: 000766-92-7

SMILES : S(Cc(cccc1)c1)C

CHEM : Benzene, (methylthio)methyl -

MOL FOR: C8 H10 S1

MOL WT : 138.23

------------------------------ 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) = 2.63

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

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)

VP (Pa, 25 deg C) : 29.1 (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 v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.34E-005 atm-m3/mole (6.43E+000 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: 8.153E-005 atm-m3/mole (8.261E+000 Pa-m3/mole)

VP: 0.218 mm Hg (source: MPBPVP)

WS: 486 mg/L (source: WSKOWWIN)

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-Pankow, Mackay avg)

3.23E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 813.1 L/kg (MCI method)

Log Koc: 2.910 (MCI method)

Koc : 191.5 L/kg (Kow method)

Log Koc: 2.282 (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 = 1.400 (BCF = 25.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8746 days (HL = 0.1335 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.376 (BCF = 23.75)

Log BAF Arnot-Gobas method (upper trophic) = 1.376 (BAF = 23.75)

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: 12.06 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 1.72 17.2 1000

Water 22.1 360 1000

Soil 75.5 720 1000

Sediment 0.655 3.24e+003 0

Persistence Time: 446 hr

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