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CAS Number: 54845-35-1
SMILES : s(c(c1)CCCC)c(c1)CC(C)C
CHEM : THIOPHENE, 2-BUTYL-5-(2-METHYLPROPYL)-
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) = 5.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00839 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12 (Modified Grain method)
Subcooled liquid VP: 0.0136 mm Hg (25 deg C, Mod-Grain method)
: 1.81 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5281
log Kow used: 5.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.75148 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: 4.105E-003 atm-m3/mole (4.159E+002 Pa-m3/mole)
VP: 0.00839 mm Hg (source: MPBPVP)
WS: 0.528 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.78 (KowWin est)
Log Kaw used: -0.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.878
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) : 0.0824
Biowin6 (MITI Non-Linear Model): 0.0883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2687
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5826
BioHC Half-Life (days) : 38.2439
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.81 Pa (0.0136 mm Hg)
Log Koa (Koawin est ): 5.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-006
Octanol/air (Koa) model: 1.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-005
Mackay model : 0.000132
Octanol/air (Koa) model: 1.48E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.5980 E-12 cm3/molecule-sec
Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.507 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.6E-005 (Junge-Pankow, Mackay avg)
1.48E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6951 L/kg (MCI method)
Log Koc: 3.842 (MCI method)
Koc : 1.038E+005 L/kg (Kow method)
Log Koc: 5.016 (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 = 3.481 (BCF = 3029 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2215 days (HL = 1.665 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.787 (BCF = 611.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.822 (BAF = 664.3)
log Kow used: 5.78 (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: 0.55 percent
Total sludge adsorption: 78.45 percent
Total to Air: 15.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.74 7.02 1000
Water 20 360 1000
Soil 74.2 720 1000
Sediment 4.09 3.24e+003 0
Persistence Time: 312 hr