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CAS Number: 2511-00-4
SMILES : CCOC(=O)C(C)C1CCCCC1
CHEM : ethyl 2-cyclohexylpropanoate
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0926 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.52
log Kow used: 4.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 158.37 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)
Group Method: 3.79E-004 atm-m3/mole (3.84E+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: 1.212E-003 atm-m3/mole (1.228E+002 Pa-m3/mole)
VP: 0.0926 mm Hg (source: MPBPVP)
WS: 18.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.04 (KowWin est)
Log Kaw used: -1.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.556
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.9887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9321 (weeks )
Biowin4 (Primary Survey Model) : 3.8108 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6183
Biowin6 (MITI Non-Linear Model): 0.7453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1483
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): 11.6 Pa (0.0869 mm Hg)
Log Koa (Koawin est ): 5.556
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59E-007
Octanol/air (Koa) model: 8.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.35E-006
Mackay model : 2.07E-005
Octanol/air (Koa) model: 7.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2440 E-12 cm3/molecule-sec
Half-Life = 0.808 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.691 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.5E-005 (Junge-Pankow, Mackay avg)
7.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 365.3 L/kg (MCI method)
Log Koc: 2.563 (MCI method)
Koc : 1242 L/kg (Kow method)
Log Koc: 3.094 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec
Kb Half-Life at pH 8: 183.520 days
Kb Half-Life at pH 7: 5.024 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.334 (BCF = 215.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7107 days (HL = 0.1947 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.890 (BCF = 77.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.890 (BAF = 77.7)
log Kow used: 4.04 (estimated)
Volatilization from Water:
Henry LC: 0.000379 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.482 hours
Half-Life from Model Lake : 151.8 hours (6.326 days)
Removal In Wastewater Treatment:
Total removal: 40.24 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 29.88 percent
Total to Air: 10.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.9 19.4 1000
Water 20.6 360 1000
Soil 76.2 720 1000
Sediment 0.313 3.24e+003 0
Persistence Time: 375 hr