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CAS Number: 1081-34-1
SMILES : s1cccc1c2sc(c3sccc3)cc2
CHEM : 2,5-Thiophenyl-thiophene
MOL FOR: C12 H8 S3
MOL WT : 248.38
------------------------------ 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) = 4.98
Log Kow (Exper. database match) = 5.57
Exper. Ref: MCLACHLAN,D ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 400.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000242 (Modified Grain method)
MP (exp database): 93-94 deg C
Subcooled liquid VP: 8.25E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4228
log Kow used: 5.57 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.94347 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.10E-006 atm-m3/mole (5.16E-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: 1.407E-006 atm-m3/mole (1.425E-001 Pa-m3/mole)
VP: 1.82E-006 mm Hg (source: MPBPVP)
WS: 0.423 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.57 (exp database)
Log Kaw used: -3.681 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.251
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6293
Biowin2 (Non-Linear Model) : 0.3733
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6503 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4894 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0390
Biowin6 (MITI Non-Linear Model): 0.0245
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0726
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3463
BioHC Half-Life (days) : 22.1954
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0011 Pa (8.25E-006 mm Hg)
Log Koa (Koawin est ): 9.251
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00273
Octanol/air (Koa) model: 0.000438
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0897
Mackay model : 0.179
Octanol/air (Koa) model: 0.0338
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.9393 E-12 cm3/molecule-sec
Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.856 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.134 (Junge-Pankow, Mackay avg)
0.0338 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.982E+004 L/kg (MCI method)
Log Koc: 4.474 (MCI method)
Koc : 6.82E+004 L/kg (Kow method)
Log Koc: 4.834 (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 = 3.342 (BCF = 2198 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5977 days (HL = 3.96 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.157 (BCF = 1435)
Log BAF Arnot-Gobas method (upper trophic) = 3.262 (BAF = 1829)
log Kow used: 5.57 (expkow database)
Volatilization from Water:
Henry LC: 5.1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 182.5 hours (7.606 days)
Half-Life from Model Lake : 2123 hours (88.48 days)
Removal In Wastewater Treatment:
Total removal: 89.10 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.34 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.194 5.71 1000
Water 12.7 900 1000
Soil 65.9 1.8e+003 1000
Sediment 21.2 8.1e+003 0
Persistence Time: 1.32e+003 hr