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CAS Num: 001551-27-5
SMILES : s(cc1)c(c1)CCC
CHEM : THIOPHENE, 2-PROPYL-
MOL FOR: C7 H10 S1
MOL WT : 126.22
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 180.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.76 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 368 (Mean VP of Antoine & Grain methods)
BP (exp database): 158 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 132.9
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 135.89 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: 3.449E-003 atm-m3/mole (3.495E+002 Pa-m3/mole)
VP: 2.76 mm Hg (source: MPBPVP)
WS: 133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -0.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.973
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) : 0.3554
Biowin6 (MITI Non-Linear Model): 0.3933
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3744
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2835
BioHC Half-Life (days) : 19.2075
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 336 Pa (2.52 mm Hg)
Log Koa (Koawin est ): 3.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E-009
Octanol/air (Koa) model: 2.31E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.22E-007
Mackay model : 7.14E-007
Octanol/air (Koa) model: 1.85E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.1455 E-12 cm3/molecule-sec
Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.909 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.18E-007 (Junge-Pankow, Mackay avg)
1.85E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446.1 L/kg (MCI method)
Log Koc: 2.649 (MCI method)
Koc : 791.4 L/kg (Kow method)
Log Koc: 2.898 (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 = 1.873 (BCF = 74.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2805 days (HL = 0.5242 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.052 (BCF = 112.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.052 (BAF = 112.7)
log Kow used: 3.34 (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: 70.83 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 6.50 percent
Total to Air: 64.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.88 9.82 1000
Water 34.9 360 1000
Soil 59.6 720 1000
Sediment 0.624 3.24e+003 0
Persistence Time: 181 hr