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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:
Esters
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