SMILES : s1cccc1
CHEM : Thiophene
CAS NUM: 000110-02-1
MOL FOR: C4 H4 S1
MOL WT : 84.14
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.81
Log Kow (Exper. database match) = 1.81
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 113.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 73.8 (Mean VP of Antoine & Grain methods)
MP (exp database): -39.4 deg C
BP (exp database): 84 deg C
VP (exp database): 7.97E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3654
log Kow used: 1.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3010 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3601.3 mg/L
Wat Sol (Exper. database match) = 3010.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.93E-003 atm-m3/mole
Group Method: Incomplete
Exper Database: 2.92E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.236E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (exp database)
Log Kaw used: -0.923 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.733
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7075
Biowin2 (Non-Linear Model) : 0.8598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0132 (weeks )
Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4947
Biowin6 (MITI Non-Linear Model): 0.6404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1785
BioHC Half-Life (days) : 15.0828
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.06E+004 Pa (79.7 mm Hg)
Log Koa (Koawin est ): 2.733
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-010
Octanol/air (Koa) model: 1.33E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-008
Mackay model : 2.26E-008
Octanol/air (Koa) model: 1.06E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5300 E-12 cm3/molecule-sec
Half-Life = 1.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.468 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.64E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 89.71
Log Koc: 1.953
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.694 (BCF = 4.94)
log Kow used: 1.81 (expkow database)
Volatilization from Water:
Henry LC: 0.00292 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.956 hours
Half-Life from Model Lake : 89.13 hours (3.714 days)
Removal In Wastewater Treatment:
Total removal: 54.45 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.15 percent
Total to Air: 53.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 19.7 26.9 1000
Water 58.3 360 1000
Soil 21.8 720 1000
Sediment 0.171 3.24e+003 0
Persistence Time: 112 hr