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CAS Number: 250-84-0
SMILES : c1csc2c1ccs2
CHEM : thieno[2,3-b]thiophene
MOL FOR: C6 H4 S2
MOL WT : 140.22
------------------------------ 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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0142 (Modified Grain method)
VP (Pa, 25 deg C) : 1.9 (Modified Grain method)
Subcooled liquid VP: 0.0275 mm Hg (25 deg C, Mod-Grain method)
: 3.66 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 333.3
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 265.51 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-004 atm-m3/mole (1.57E+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: 7.860E-006 atm-m3/mole (7.965E-001 Pa-m3/mole)
VP: 0.0142 mm Hg (source: MPBPVP)
WS: 333 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -2.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.008
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6808
Biowin2 (Non-Linear Model) : 0.7345
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8893 (weeks )
Biowin4 (Primary Survey Model) : 3.6454 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3279
Biowin6 (MITI Non-Linear Model): 0.2608
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0149
BioHC Half-Life (days) : 10.3483
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.67 Pa (0.0275 mm Hg)
Log Koa (Koawin est ): 5.008
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.18E-007
Octanol/air (Koa) model: 2.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.96E-005
Mackay model : 6.55E-005
Octanol/air (Koa) model: 2E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6000 E-12 cm3/molecule-sec
Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.942 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.75E-005 (Junge-Pankow, Mackay avg)
2E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 465 L/kg (MCI method)
Log Koc: 2.667 (MCI method)
Koc : 274.4 L/kg (Kow method)
Log Koc: 2.438 (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 = 1.521 (BCF = 33.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6818 days (HL = 0.208 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.571 (BCF = 37.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.571 (BAF = 37.25)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 0.000155 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.681 hours
Half-Life from Model Lake : 161.3 hours (6.719 days)
Removal In Wastewater Treatment:
Total removal: 11.11 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.07 percent
Total to Air: 6.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.53 11.9 1000
Water 21.1 360 1000
Soil 76.9 720 1000
Sediment 0.392 3.24e+003 0
Persistence Time: 415 hr