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CAS Number: 33369-81-2
SMILES : s(cc1C(C)(C)C)c(c1)C(C)(C)C
CHEM : THIOPHENE, 2,4-BIS(1,1-DIMETHYLETHYL)-
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) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.033 (Modified Grain method)
VP (Pa, 25 deg C) : 4.4 (Modified Grain method)
Subcooled liquid VP: 0.0475 mm Hg (25 deg C, Mod-Grain method)
: 6.34 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7074
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7164 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: 1.205E-002 atm-m3/mole (1.221E+003 Pa-m3/mole)
VP: 0.033 mm Hg (source: MPBPVP)
WS: 0.707 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -0.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2862
Biowin2 (Non-Linear Model) : 0.0382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3410 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2576 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2821
Biowin6 (MITI Non-Linear Model): 0.1205
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5007
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8623
BioHC Half-Life (days) : 72.8348
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.33 Pa (0.0475 mm Hg)
Log Koa (Koawin est ): 5.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.74E-007
Octanol/air (Koa) model: 1.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.71E-005
Mackay model : 3.79E-005
Octanol/air (Koa) model: 1.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.2602 E-12 cm3/molecule-sec
Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.716 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.75E-005 (Junge-Pankow, Mackay avg)
1.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3772 L/kg (MCI method)
Log Koc: 3.577 (MCI method)
Koc : 7.689E+004 L/kg (Kow method)
Log Koc: 4.886 (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 = 3.383 (BCF = 2416 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7399 days (HL = 5.494 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.283 (BCF = 1918)
Log BAF Arnot-Gobas method (upper trophic) = 3.480 (BAF = 3020)
log Kow used: 5.63 (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: 94.17 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 74.90 percent
Total to Air: 18.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.5 5.43 1000
Water 21.7 900 1000
Soil 72.1 1.8e+003 1000
Sediment 4.62 8.1e+003 0
Persistence Time: 366 hr