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CAS Number: 42908-64-5
SMILES : s(c(c1)CC)c(c1)CCCCCC
CHEM : THIOPHENE, 2-ETHYL-5-HEXYL-
MOL FOR: C12 H20 S1
MOL WT : 196.35
------------------------------ 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) = 5.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00397 (Modified Grain method)
VP (Pa, 25 deg C) : 0.53 (Modified Grain method)
Subcooled liquid VP: 0.0081 mm Hg (25 deg C, Mod-Grain method)
: 1.08 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.457
log Kow used: 5.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.44841 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-002 atm-m3/mole (1.98E+003 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: 2.244E-003 atm-m3/mole (2.274E+002 Pa-m3/mole)
VP: 0.00397 mm Hg (source: MPBPVP)
WS: 0.457 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.85 (KowWin est)
Log Kaw used: -0.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.948
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8718
Biowin2 (Non-Linear Model) : 0.9615
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9139 (weeks )
Biowin4 (Primary Survey Model) : 3.6965 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2315
Biowin6 (MITI Non-Linear Model): 0.1986
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0287
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5213
BioHC Half-Life (days) : 33.2094
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.08 Pa (0.0081 mm Hg)
Log Koa (Koawin est ): 5.948
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.78E-006
Octanol/air (Koa) model: 2.18E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0001
Mackay model : 0.000222
Octanol/air (Koa) model: 1.74E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.6558 E-12 cm3/molecule-sec
Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.502 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000161 (Junge-Pankow, Mackay avg)
1.74E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8264 L/kg (MCI method)
Log Koc: 3.917 (MCI method)
Koc : 1.193E+005 L/kg (Kow method)
Log Koc: 5.077 (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 = 3.530 (BCF = 3386 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2386 days (HL = 1.732 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.795 (BCF = 623.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.840 (BAF = 691.6)
log Kow used: 5.85 (estimated)
Volatilization from Water:
Henry LC: 0.0195 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.472 hours
Half-Life from Model Lake : 133.6 hours (5.565 days)
Removal In Wastewater Treatment:
Total removal: 94.19 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 79.97 percent
Total to Air: 13.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.62 7 1000
Water 19.1 360 1000
Soil 74.7 720 1000
Sediment 4.58 3.24e+003 0
Persistence Time: 327 hr