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CAS Number: 147871-89-4
SMILES : CC(C)c1ccc(s1)C(C)C
CHEM : 2,5-di(propan-2-yl)thiophene
MOL FOR: C10 H16 S1
MOL WT : 168.30
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 216.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.159 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.775
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.801 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-002 atm-m3/mole (1.12E+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: 6.097E-003 atm-m3/mole (6.178E+002 Pa-m3/mole)
VP: 0.159 mm Hg (source: MPBPVP)
WS: 5.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -0.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.073
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7768
Biowin2 (Non-Linear Model) : 0.8548
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6776 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4679 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2100
Biowin6 (MITI Non-Linear Model): 0.1839
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1642
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.9172
BioHC Half-Life (days) : 82.6480
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 19.7 Pa (0.148 mm Hg)
Log Koa (Koawin est ): 5.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E-007
Octanol/air (Koa) model: 2.9E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.49E-006
Mackay model : 1.22E-005
Octanol/air (Koa) model: 2.32E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.7569 E-12 cm3/molecule-sec
Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.042 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.83E-006 (Junge-Pankow, Mackay avg)
2.32E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1833 L/kg (MCI method)
Log Koc: 3.263 (MCI method)
Koc : 1.273E+004 L/kg (Kow method)
Log Koc: 4.105 (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 = 2.785 (BCF = 609.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0700 days (HL = 1.175 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.654 (BCF = 450.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.655 (BAF = 452.2)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 0.0111 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.392 hours
Half-Life from Model Lake : 124 hours (5.165 days)
Removal In Wastewater Treatment:
Total removal: 89.14 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 49.37 percent
Total to Air: 39.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.42 8.08 1000
Water 23.9 900 1000
Soil 71.2 1.8e+003 1000
Sediment 2.47 8.1e+003 0
Persistence Time: 332 hr