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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