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CAS Number: 4095-22-1
SMILES : s(cc1)c(c1)C(C)C
CHEM : THIOPHENE, 2-(1-METHYLETHYL)-
MOL FOR: C7 H10 S1
MOL WT : 126.22
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 167.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 465 (Mean VP of Antoine & Grain methods)
BP (exp database): 153 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 153.6
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 227.74 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.69E-003 atm-m3/mole (5.77E+002 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: 3.774E-003 atm-m3/mole (3.824E+002 Pa-m3/mole)
VP: 3.49 mm Hg (source: MPBPVP)
WS: 154 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -0.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.903
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7421
Biowin2 (Non-Linear Model) : 0.8574
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8454 (weeks )
Biowin4 (Primary Survey Model) : 3.5971 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3524
Biowin6 (MITI Non-Linear Model): 0.3878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3093
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5479
BioHC Half-Life (days) : 35.3067
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 424 Pa (3.18 mm Hg)
Log Koa (Koawin est ): 3.903
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-009
Octanol/air (Koa) model: 1.96E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-007
Mackay model : 5.66E-007
Octanol/air (Koa) model: 1.57E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.8842 E-12 cm3/molecule-sec
Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.158 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.11E-007 (Junge-Pankow, Mackay avg)
1.57E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 382.9 L/kg (MCI method)
Log Koc: 2.583 (MCI method)
Koc : 688.1 L/kg (Kow method)
Log Koc: 2.838 (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 = 1.824 (BCF = 66.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2086 days (HL = 0.6186 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.047 (BCF = 111.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.047 (BAF = 111.5)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 0.00569 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.262 hours
Half-Life from Model Lake : 108 hours (4.499 days)
Removal In Wastewater Treatment:
Total removal: 70.61 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 5.70 percent
Total to Air: 64.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.47 10.3 1000
Water 37 360 1000
Soil 57 720 1000
Sediment 0.585 3.24e+003 0
Persistence Time: 171 hr