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CAS Number: 3419-66-7
SMILES : CC(C)(C)C1=CCCCC1
CHEM : 1-tert-butylcyclohexene
MOL FOR: C10 H18
MOL WT : 138.26
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 159.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 441 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.714
log Kow used: 4.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7853 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-001 atm-m3/mole (2.46E+004 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: 3.513E-001 atm-m3/mole (3.560E+004 Pa-m3/mole)
VP: 3.31 mm Hg (source: MPBPVP)
WS: 1.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.87 (KowWin est)
Log Kaw used: 0.997 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.873
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4978
Biowin2 (Non-Linear Model) : 0.3368
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6815 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4948 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4548
Biowin6 (MITI Non-Linear Model): 0.4916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2904
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2221
BioHC Half-Life (days) : 16.6753
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 403 Pa (3.02 mm Hg)
Log Koa (Koawin est ): 3.873
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.45E-009
Octanol/air (Koa) model: 1.83E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.69E-007
Mackay model : 5.96E-007
Octanol/air (Koa) model: 1.47E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.5256 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.387 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
4.33E-007 (Junge-Pankow, Mackay avg)
1.47E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1001 L/kg (MCI method)
Log Koc: 3.000 (MCI method)
Koc : 1.684E+004 L/kg (Kow method)
Log Koc: 4.226 (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 v3.01):
Log BCF from regression-based method = 2.880 (BCF = 759.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5259 days (HL = 3.357 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.062 (BCF = 1154)
Log BAF Arnot-Gobas method (upper trophic) = 3.079 (BAF = 1201)
log Kow used: 4.87 (estimated)
Volatilization from Water:
Henry LC: 0.243 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.203 hours
Half-Life from Model Lake : 111.7 hours (4.655 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.28 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 45.46 percent
Total to Air: 53.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.06 1.59 1000
Water 83.9 900 1000
Soil 9.39 1.8e+003 1000
Sediment 4.65 8.1e+003 0
Persistence Time: 93.3 hr