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CAS Number: 16587-52-3
SMILES : Cc1cc2c(c3c(s2)cccc3)cc1
CHEM : 3-METHYLDIBENZOTHIOPHENE
MOL FOR: C13 H10 S1
MOL WT : 198.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.32E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0031 (Modified Grain method)
Subcooled liquid VP: 0.000168 mm Hg (25 deg C, Mod-Grain method)
: 0.0224 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3276
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.79456 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.08E-005 atm-m3/mole (3.12E+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: 1.848E-005 atm-m3/mole (1.872E+000 Pa-m3/mole)
VP: 2.32E-005 mm Hg (source: MPBPVP)
WS: 0.328 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -2.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.610
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) : 0.2212
Biowin6 (MITI Non-Linear Model): 0.1140
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2037
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6456
BioHC Half-Life (days) : 44.2131
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0224 Pa (0.000168 mm Hg)
Log Koa (Koawin est ): 7.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000134
Octanol/air (Koa) model: 1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00481
Mackay model : 0.0106
Octanol/air (Koa) model: 0.000799
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2818 E-12 cm3/molecule-sec
Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00771 (Junge-Pankow, Mackay avg)
0.000799 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.47E+004 L/kg (MCI method)
Log Koc: 4.167 (MCI method)
Koc : 1.223E+004 L/kg (Kow method)
Log Koc: 4.087 (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 = 2.776 (BCF = 597.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1544 days (HL = 0.7008 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.446 (BCF = 279.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.447 (BAF = 279.7)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 3.08E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 28.2 hours (1.175 days)
Half-Life from Model Lake : 425.8 hours (17.74 days)
Removal In Wastewater Treatment:
Total removal: 66.71 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 65.62 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.475 12.1 1000
Water 13.6 900 1000
Soil 74.5 1.8e+003 1000
Sediment 11.5 8.1e+003 0
Persistence Time: 1.16e+003 hr