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CAS Num: 000591-48-0
SMILES : C(=CC(CC1)C)C1
CHEM : Cyclohexene, 3-methyl-
MOL FOR: C7 H12
MOL WT : 96.17
------------------------------ 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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 109.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -72.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 38.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.09E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 103 deg C
VP (exp database): 3.47E+01 mm Hg (4.63E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 45.39
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64.319 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.79E-002 atm-m3/mole (8.91E+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: 1.065E-001 atm-m3/mole (1.079E+004 Pa-m3/mole)
VP: 38.2 mm Hg (source: MPBPVP)
WS: 45.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: 0.556 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.824
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7018
Biowin2 (Non-Linear Model) : 0.8379
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5104
Biowin6 (MITI Non-Linear Model): 0.6001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2889
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6731
BioHC Half-Life (days) : 4.7112
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.63E+003 Pa (34.7 mm Hg)
Log Koa (Koawin est ): 2.824
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-010
Octanol/air (Koa) model: 1.64E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.34E-008
Mackay model : 5.19E-008
Octanol/air (Koa) model: 1.31E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.9284 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.040 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
3.76E-008 (Junge-Pankow, Mackay avg)
1.31E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 857.2 L/kg (Kow method)
Log Koc: 2.933 (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 = 1.896 (BCF = 78.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0013 days (HL = 0.9971 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.197 (BCF = 157.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.197 (BAF = 157.4)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 0.0879 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.007 hours
Half-Life from Model Lake : 93.22 hours (3.884 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.25 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 5.56 percent
Total to Air: 91.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.71 1.03 1000
Water 88.6 360 1000
Soil 8.72 720 1000
Sediment 0.951 3.24e+003 0
Persistence Time: 69.5 hr