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CAS Num: 000616-44-4
SMILES : c1(C)cscc1
CHEM : Thiophene, 3-methyl-
MOL FOR: C5 H6 S1
MOL WT : 98.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.36
Log Kow (Exper. database match) = 2.34
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 136.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 19.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.55E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -69 deg C
BP (exp database): 115.5 deg C
VP (exp database): 2.22E+01 mm Hg (2.96E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1188
log Kow used: 2.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 400 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1253.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-003 atm-m3/mole (3.27E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 7.15E-03 atm-m3/mole (7.24E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.077E-003 atm-m3/mole (2.104E+002 Pa-m3/mole)
VP: 19.1 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (exp database)
Log Kaw used: -0.534 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.874
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7555
Biowin2 (Non-Linear Model) : 0.8995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9074 (weeks )
Biowin4 (Primary Survey Model) : 3.6376 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4862
Biowin6 (MITI Non-Linear Model): 0.5889
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1780
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1365
BioHC Half-Life (days) : 13.6942
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.96E+003 Pa (22.2 mm Hg)
Log Koa (Koawin est ): 2.874
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-009
Octanol/air (Koa) model: 1.84E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-008
Mackay model : 8.11E-008
Octanol/air (Koa) model: 1.47E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.0150 E-12 cm3/molecule-sec
Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.131 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.88E-008 (Junge-Pankow, Mackay avg)
1.47E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128.3 L/kg (MCI method)
Log Koc: 2.108 (MCI method)
Koc : 107.3 L/kg (Kow method)
Log Koc: 2.030 (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 = 1.211 (BCF = 16.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5367 days (HL = 0.2906 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.011 (BCF = 10.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.011 (BAF = 10.26)
log Kow used: 2.34 (expkow database)
Volatilization from Water:
Henry LC: 0.00715 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.092 hours
Half-Life from Model Lake : 94.99 hours (3.958 days)
Removal In Wastewater Treatment:
Total removal: 74.00 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.25 percent
Total to Air: 72.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.31 10.3 1000
Water 58 360 1000
Soil 32.3 720 1000
Sediment 0.401 3.24e+003 0
Persistence Time: 108 hr