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CAS Number: 261-31-4

SMILES : c1ccc2Sc3ccccc3Cc2c1

CHEM : Thioxanthene

MOL FOR: C13 H10 S1

MOL WT : 198.28

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.55

Log Kow (Exper. database match) = 3.86

Exper. Ref: BIOBYTE (1995)

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

Boiling Pt (deg C): 316.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 95.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.99E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00265 (Modified Grain method)

MP (exp database): 128.5 deg C

BP (exp database): 341 deg C

Subcooled liquid VP: 0.000216 mm Hg (25 deg C, Mod-Grain method)

: 0.0287 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.751

log Kow used: 3.86 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2128 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.27E-005 atm-m3/mole (1.29E+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: 2.965E-006 atm-m3/mole (3.004E-001 Pa-m3/mole)

VP: 1.99E-005 mm Hg (source: MPBPVP)

WS: 1.75 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.86 (exp database)

Log Kaw used: -3.285 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.145

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7078

Biowin2 (Non-Linear Model) : 0.6836

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6861 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4931 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1323

Biowin6 (MITI Non-Linear Model): 0.0861

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0491

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.4400

BioHC Half-Life (days) : 27.5445

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0288 Pa (0.000216 mm Hg)

Log Koa (Koawin est ): 7.145

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

Mackay model : 0.000104

Octanol/air (Koa) model: 3.43E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00375

Mackay model : 0.00826

Octanol/air (Koa) model: 0.000274

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.5642 E-12 cm3/molecule-sec

Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.066 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00601 (Junge-Pankow, Mackay avg)

0.000274 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.636E+004 L/kg (MCI method)

Log Koc: 4.214 (MCI method)

Koc : 2237 L/kg (Kow method)

Log Koc: 3.350 (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 v3.01):

Log BCF from regression-based method = 2.214 (BCF = 163.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0423 days (HL = 0.9071 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.406 (BCF = 254.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.406 (BAF = 254.9)

log Kow used: 3.86 (expkow database)

Volatilization from Water:

Henry LC: 1.27E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 66.35 hours (2.765 days)

Half-Life from Model Lake : 841.9 hours (35.08 days)

Removal In Wastewater Treatment:

Total removal: 24.57 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.76 percent

Total to Air: 0.54 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.307 8.13 1000

Water 14.1 900 1000

Soil 72.3 1.8e+003 1000

Sediment 13.3 8.1e+003 0

Persistence Time: 1.2e+003 hr

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