SMILES : O=C(OC(CCCC1)C1)C
CHEM : Acetic acid, cyclohexyl ester
CAS NUM: 000622-45-7
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 179.41 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35 (Mean VP of Antoine & Grain methods)
MP (exp database): -65 deg C
BP (exp database): 173 deg C
VP (exp database): 1.08E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 453.8
log Kow used: 2.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2977.8 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.19E-004 atm-m3/mole
Group Method: 1.20E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.566E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.64 (KowWin est)
Log Kaw used: -1.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8540
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0251 (weeks )
Biowin4 (Primary Survey Model) : 3.8715 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7443
Biowin6 (MITI Non-Linear Model): 0.8743
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3677
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): 1.44E+003 Pa (10.8 mm Hg)
Log Koa (Koawin est ): 4.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-009
Octanol/air (Koa) model: 8.22E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-008
Mackay model : 1.67E-007
Octanol/air (Koa) model: 6.58E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8034 E-12 cm3/molecule-sec
Half-Life = 0.906 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.874 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.21E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 72.5
Log Koc: 1.860
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.335 (BCF = 21.62)
log Kow used: 2.64 (estimated)
Volatilization from Water:
Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.21 hours
Half-Life from Model Lake : 176.7 hours (7.364 days)
Removal In Wastewater Treatment:
Total removal: 9.05 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.33 percent
Total to Air: 5.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.64 21.7 1000
Water 23.5 360 1000
Soil 73.6 720 1000
Sediment 0.207 3.24e+003 0
Persistence Time: 400 hr