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CAS Num: 042288-75-5

SMILES : O=C(OC(CCCC1)C1)Cc(cccc2)c2

CHEM : Benzeneacetic acid, cyclohexyl ester

MOL FOR: C14 H18 O2

MOL WT : 218.30

------------------------------ 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) = 4.35

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

Boiling Pt (deg C): 306.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000677 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0902 (Modified Grain method)

Subcooled liquid VP: 0.00137 mm Hg (25 deg C, Mod-Grain method)

: 0.182 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.769

log Kow used: 4.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16.789 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.57E-005 atm-m3/mole (2.61E+000 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: 2.873E-005 atm-m3/mole (2.911E+000 Pa-m3/mole)

VP: 0.000677 mm Hg (source: MPBPVP)

WS: 6.77 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.35 (KowWin est)

Log Kaw used: -2.979 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.329

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0006

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8041 (weeks )

Biowin4 (Primary Survey Model) : 3.6981 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5029

Biowin6 (MITI Non-Linear Model): 0.5496

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0666

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): 0.183 Pa (0.00137 mm Hg)

Log Koa (Koawin est ): 7.329

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

Mackay model : 1.64E-005

Octanol/air (Koa) model: 5.24E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000593

Mackay model : 0.00131

Octanol/air (Koa) model: 0.000419

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.2850 E-12 cm3/molecule-sec

Half-Life = 0.700 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.397 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000953 (Junge-Pankow, Mackay avg)

0.000419 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2464 L/kg (MCI method)

Log Koc: 3.392 (MCI method)

Koc : 1843 L/kg (Kow method)

Log Koc: 3.266 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.052E-002 L/mol-sec

Kb Half-Life at pH 8: 158.775 days

Kb Half-Life at pH 7: 4.347 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.537 (BCF = 344.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8839 days (HL = 0.1306 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.740 (BCF = 54.95)

Log BAF Arnot-Gobas method (upper trophic) = 1.740 (BAF = 54.95)

log Kow used: 4.35 (estimated)

Volatilization from Water:

Henry LC: 2.57E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 35.17 hours (1.465 days)

Half-Life from Model Lake : 507.5 hours (21.15 days)

Removal In Wastewater Treatment:

Total removal: 48.47 percent

Total biodegradation: 0.46 percent

Total sludge adsorption: 47.31 percent

Total to Air: 0.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.49 16.8 1000

Water 22.8 360 1000

Soil 73.9 720 1000

Sediment 1.8 3.24e+003 0

Persistence Time: 466 hr

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