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CAS Number: 135-58-0

SMILES : c12Sc3cc(C)ccc3Sc1ccc(C)c2

CHEM :

MOL FOR: C14 H12 S2

MOL WT : 244.37

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 5.92

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

Boiling Pt (deg C): 362.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 129.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.21E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000961 (Modified Grain method)

MP (exp database): 123 deg C

Subcooled liquid VP: 6.8E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00907 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0174

log Kow used: 5.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.14774 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.01E-006 atm-m3/mole (1.02E-001 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: 1.332E-004 atm-m3/mole (1.350E+001 Pa-m3/mole)

VP: 7.21E-006 mm Hg (source: MPBPVP)

WS: 0.0174 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.92 (KowWin est)

Log Kaw used: -4.384 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.304

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7405

Biowin2 (Non-Linear Model) : 0.6666

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5094 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3581 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1174

Biowin6 (MITI Non-Linear Model): 0.0394

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4800

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.9302

BioHC Half-Life (days) : 85.1541

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

Vapor pressure (liquid/subcooled): 0.00907 Pa (6.8E-005 mm Hg)

Log Koa (Koawin est ): 10.304

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

Mackay model : 0.000331

Octanol/air (Koa) model: 0.00494

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0118

Mackay model : 0.0258

Octanol/air (Koa) model: 0.283

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.5817 E-12 cm3/molecule-sec

Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.163 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0188 (Junge-Pankow, Mackay avg)

0.283 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.211E+004 L/kg (MCI method)

Log Koc: 4.624 (MCI method)

Koc : 1.373E+005 L/kg (Kow method)

Log Koc: 5.138 (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 = 3.572 (BCF = 3733 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2797 days (HL = 1.904 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.826 (BCF = 669.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.887 (BAF = 771.6)

log Kow used: 5.92 (estimated)

Volatilization from Water:

Henry LC: 1.01E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 907.8 hours (37.82 days)

Half-Life from Model Lake : 1.003E+004 hours (418.1 days)

Removal In Wastewater Treatment:

Total removal: 91.78 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.01 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.19 6.33 1000

Water 11.6 900 1000

Soil 61.8 1.8e+003 1000

Sediment 26.4 8.1e+003 0

Persistence Time: 1.43e+003 hr

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