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CAS Num: 068039-69-0

SMILES : O=C(OC(C(CCCC1)C1)C)C=CC

CHEM : 2-Butenoic acid, 1-cyclohexylethyl ester

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 4.32

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 250.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0267 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.56 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 9.372

log Kow used: 4.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 108.37 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.64E-004 atm-m3/mole (4.70E+001 Pa-m3/mole)

Group Method: 1.12E-004 atm-m3/mole (1.13E+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: 7.358E-004 atm-m3/mole (7.456E+001 Pa-m3/mole)

VP: 0.0267 mm Hg (source: MPBPVP)

WS: 9.37 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.32 (KowWin est)

Log Kaw used: -1.722 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.042

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8283

Biowin2 (Non-Linear Model) : 0.9866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9056 (weeks )

Biowin4 (Primary Survey Model) : 3.7935 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5455

Biowin6 (MITI Non-Linear Model): 0.5877

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0247

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): 3.48 Pa (0.0261 mm Hg)

Log Koa (Koawin est ): 6.042

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 8.62E-007

Octanol/air (Koa) model: 2.7E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.11E-005

Mackay model : 6.9E-005

Octanol/air (Koa) model: 2.16E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.5365 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 37.1965 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.451 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

5E-005 (Junge-Pankow, Mackay avg)

2.16E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 652.4 L/kg (MCI method)

Log Koc: 2.815 (MCI method)

Koc : 1774 L/kg (Kow method)

Log Koc: 3.249 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 6.640E-003 L/mol-sec

Kb Half-Life at pH 8: 3.307 years

Kb Half-Life at pH 7: 33.074 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.516 (BCF = 328.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4831 days (HL = 0.3287 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.119 (BCF = 131.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.119 (BAF = 131.5)

log Kow used: 4.32 (estimated)

Volatilization from Water:

Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.754 hours

Half-Life from Model Lake : 213 hours (8.874 days)

Removal In Wastewater Treatment:

Total removal: 48.39 percent

Total biodegradation: 0.43 percent

Total sludge adsorption: 45.13 percent

Total to Air: 2.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.824 6.44 1000

Water 21.4 360 1000

Soil 77.3 720 1000

Sediment 0.525 3.24e+003 0

Persistence Time: 427 hr

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