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CAS Number: 63302-64-7
SMILES : O=C(OCC(CCCC)CC)C(CCC=C1)C1
CHEM : 3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 5.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00214 (Modified Grain method)
VP (Pa, 25 deg C) : 0.285 (Modified Grain method)
Subcooled liquid VP: 0.0024 mm Hg (25 deg C, Mod-Grain method)
: 0.32 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3102
log Kow used: 5.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2469 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-003 atm-m3/mole (2.06E+002 Pa-m3/mole)
Group Method: 3.97E-004 atm-m3/mole (4.02E+001 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: 2.164E-003 atm-m3/mole (2.192E+002 Pa-m3/mole)
VP: 0.00214 mm Hg (source: MPBPVP)
WS: 0.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.79 (KowWin est)
Log Kaw used: -1.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9167
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1109 (weeks )
Biowin4 (Primary Survey Model) : 4.0019 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6279
Biowin6 (MITI Non-Linear Model): 0.6930
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0275
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.32 Pa (0.0024 mm Hg)
Log Koa (Koawin est ): 6.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.37E-006
Octanol/air (Koa) model: 1.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000339
Mackay model : 0.000749
Octanol/air (Koa) model: 0.000145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.9270 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.784 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):
0.000544 (Junge-Pankow, Mackay avg)
0.000145 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4133 L/kg (MCI method)
Log Koc: 3.616 (MCI method)
Koc : 1.154E+004 L/kg (Kow method)
Log Koc: 4.062 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.383E-002 L/mol-sec
Kb Half-Life at pH 8: 336.653 days
Kb Half-Life at pH 7: 9.217 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.488 (BCF = 3080 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1757 days (HL = 0.6673 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.397 (BCF = 249.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.404 (BAF = 253.4)
log Kow used: 5.79 (estimated)
Volatilization from Water:
Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.852 hours
Half-Life from Model Lake : 171.5 hours (7.145 days)
Removal In Wastewater Treatment:
Total removal: 91.13 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.81 percent
Total to Air: 0.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.15 0.993 1000
Water 17.7 360 1000
Soil 79.9 720 1000
Sediment 2.21 3.24e+003 0
Persistence Time: 425 hr