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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

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