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CAS Num: 005502-88-5
SMILES : C(=CCC(C1)C(C)C)(C1)C
CHEM : Cyclohexene, 1-methyl-4-(1-methylethyl)-
MOL FOR: C10 H18
MOL WT : 138.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 162.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 227 (Mean VP of Antoine & Grain methods)
BP (exp database): 174.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.84
log Kow used: 4.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2359 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: 3.08E-001 atm-m3/mole (3.12E+004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.681E-001 atm-m3/mole (1.703E+004 Pa-m3/mole)
VP: 1.7 mm Hg (source: MPBPVP)
WS: 1.84 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.83 (KowWin est)
Log Kaw used: 0.997 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.833
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6817
Biowin2 (Non-Linear Model) : 0.7399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8936 (weeks )
Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3292
Biowin6 (MITI Non-Linear Model): 0.2894
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0374
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7770
BioHC Half-Life (days) : 5.9840
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 207 Pa (1.55 mm Hg)
Log Koa (Koawin est ): 3.833
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E-008
Octanol/air (Koa) model: 1.67E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.24E-007
Mackay model : 1.16E-006
Octanol/air (Koa) model: 1.34E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.0775 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.322 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.43E-007 (Junge-Pankow, Mackay avg)
1.34E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 1.554E+004 L/kg (Kow method)
Log Koc: 4.192 (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 = 2.857 (BCF = 718.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5384 days (HL = 3.455 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1167)
Log BAF Arnot-Gobas method (upper trophic) = 3.084 (BAF = 1213)
log Kow used: 4.83 (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: 44.34 percent
Total to Air: 54.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.659 0.419 1000
Water 83.2 360 1000
Soil 12.9 720 1000
Sediment 3.24 3.24e+003 0
Persistence Time: 73.9 hr