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CAS Num: 004410-99-5

SMILES : SCCc1ccccc1


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) = 2.98

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

Boiling Pt (deg C): 219.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.134 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 17.8 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 245.2

log Kow used: 2.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 51.205 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 : 2.80E-004 atm-m3/mole (2.84E+001 Pa-m3/mole)

Group Method: 6.14E-005 atm-m3/mole (6.23E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 9.940E-005 atm-m3/mole (1.007E+001 Pa-m3/mole)

VP: 0.134 mm Hg (source: MPBPVP)

WS: 245 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.98 (KowWin est)

Log Kaw used: -1.941 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.921

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8645

Biowin2 (Non-Linear Model) : 0.9684

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8409 (weeks )

Biowin4 (Primary Survey Model) : 3.5847 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3357

Biowin6 (MITI Non-Linear Model): 0.3637

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4813

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): 16.7 Pa (0.125 mm Hg)

Log Koa (Koawin est ): 4.921

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.8E-007

Octanol/air (Koa) model: 2.05E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.5E-006

Mackay model : 1.44E-005

Octanol/air (Koa) model: 1.64E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 47.4547 E-12 cm3/molecule-sec

Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.705 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.05E-005 (Junge-Pankow, Mackay avg)

1.64E-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 : 385.4 L/kg (Kow method)

Log Koc: 2.586 (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 = 1.630 (BCF = 42.66 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8105 days (HL = 0.1547 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.585 (BCF = 38.44)

Log BAF Arnot-Gobas method (upper trophic) = 1.585 (BAF = 38.44)

log Kow used: 2.98 (estimated)

Volatilization from Water:

Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 12.41 hours

Half-Life from Model Lake : 234 hours (9.749 days)

Removal In Wastewater Treatment:

Total removal: 8.45 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.30 percent

Total to Air: 3.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.635 5.41 1000

Water 22.4 360 1000

Soil 76.3 720 1000

Sediment 0.661 3.24e+003 0

Persistence Time: 441 hr

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