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CAS Num: 000882-33-7

SMILES : S(Sc(cccc1)c1)c(cccc2)c2

CHEM : Disulfide, diphenyl

MOL FOR: C12 H10 S2

MOL WT : 218.33

------------------------------ 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) = 4.31

Log Kow (Exper. database match) = 4.41

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 336.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000518 (Modified Grain method)

VP (Pa, 25 deg C) : 0.069 (Modified Grain method)

MP (exp database): 62 deg C

BP (exp database): 310 deg C

VP (exp database): 2.20E-04 mm Hg (2.93E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.000511 mm Hg (25 deg C, exp database VP )

: 0.0681 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 6.019

log Kow used: 4.41 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0632 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.84E-005 atm-m3/mole (4.91E+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: 2.472E-005 atm-m3/mole (2.505E+000 Pa-m3/mole)

VP: 0.000518 mm Hg (source: MPBPVP)

WS: 6.02 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.41 (exp database)

Log Kaw used: -2.704 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.114

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8998

Biowin2 (Non-Linear Model) : 0.9709

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7607 (weeks )

Biowin4 (Primary Survey Model) : 3.5425 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1448

Biowin6 (MITI Non-Linear Model): 0.0707

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3181

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8745

BioHC Half-Life (days) : 7.4902

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

Vapor pressure (liquid/subcooled): 0.0681 Pa (0.000511 mm Hg)

Log Koa (Koawin est ): 7.114

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

Mackay model : 4.4E-005

Octanol/air (Koa) model: 3.19E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00159

Mackay model : 0.00351

Octanol/air (Koa) model: 0.000255

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 250.1414 E-12 cm3/molecule-sec

Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.513 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00255 (Junge-Pankow, Mackay avg)

0.000255 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.669E+004 L/kg (MCI method)

Log Koc: 4.223 (MCI method)

Koc : 6715 L/kg (Kow method)

Log Koc: 3.827 (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 = 1.236 (BCF = 17.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1396 days (HL = 0.725 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.439 (BCF = 274.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.440 (BAF = 275.1)

log Kow used: 4.41 (expkow database)

Volatilization from Water:

Henry LC: 4.84E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 19.38 hours

Half-Life from Model Lake : 335.3 hours (13.97 days)

Removal In Wastewater Treatment:

Total removal: 52.03 percent

Total biodegradation: 0.48 percent

Total sludge adsorption: 50.37 percent

Total to Air: 1.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.111 1.03 1000

Water 19.8 360 1000

Soil 70.5 720 1000

Sediment 9.64 3.24e+003 0

Persistence Time: 491 hr

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