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CAS Number: 17257-07-7
SMILES : CC#Cc1ccc(s1)c2ccc(s2)C#C
CHEM :
MOL FOR: C13 H8 S2
MOL WT : 228.33
------------------------------ 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) = 4.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.81E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000374 (Modified Grain method)
Subcooled liquid VP: 5.29E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00706 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.654
log Kow used: 4.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2675 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-006 atm-m3/mole (3.99E-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: 1.814E-007 atm-m3/mole (1.838E-002 Pa-m3/mole)
VP: 2.81E-006 mm Hg (source: MPBPVP)
WS: 4.65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.48 (KowWin est)
Log Kaw used: -3.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6388
Biowin2 (Non-Linear Model) : 0.4419
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6946 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5183 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0661
Biowin6 (MITI Non-Linear Model): 0.0275
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0816
BioHC Half-Life (days) : 12.0671
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00705 Pa (5.29E-005 mm Hg)
Log Koa (Koawin est ): 8.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000425
Octanol/air (Koa) model: 4.6E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0151
Mackay model : 0.0329
Octanol/air (Koa) model: 0.00367
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.4574 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.494 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.072000 E-17 cm3/molecule-sec
Half-Life = 15.917 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.024 (Junge-Pankow, Mackay avg)
0.00367 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.636E+004 L/kg (MCI method)
Log Koc: 4.421 (MCI method)
Koc : 7723 L/kg (Kow method)
Log Koc: 3.888 (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 = 2.622 (BCF = 418.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1497 days (HL = 0.7084 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.436 (BCF = 273.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.437 (BAF = 273.3)
log Kow used: 4.48 (estimated)
Volatilization from Water:
Henry LC: 3.94E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 226.1 hours (9.42 days)
Half-Life from Model Lake : 2593 hours (108 days)
Removal In Wastewater Treatment:
Total removal: 55.03 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 54.43 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.172 4.93 1000
Water 13.1 900 1000
Soil 67 1.8e+003 1000
Sediment 19.7 8.1e+003 0
Persistence Time: 1.3e+003 hr