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CAS Num: 000579-94-2
SMILES : O=C(OC(C(CCC1C)C(C)C)C1)COCC
CHEM : Acetic acid, ethoxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1.
alpha.,2.beta.,5.alpha.)-
MOL FOR: C14 H26 O3
MOL WT : 242.36
------------------------------ 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) = 4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00368 (Modified Grain method)
VP (Pa, 25 deg C) : 0.491 (Modified Grain method)
Subcooled liquid VP: 0.00412 mm Hg (25 deg C, Mod-Grain method)
: 0.549 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.021
log Kow used: 4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 104.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-004 atm-m3/mole (1.10E+001 Pa-m3/mole)
Group Method: 3.30E-005 atm-m3/mole (3.34E+000 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: 1.463E-004 atm-m3/mole (1.482E+001 Pa-m3/mole)
VP: 0.00368 mm Hg (source: MPBPVP)
WS: 8.02 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (KowWin est)
Log Kaw used: -2.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4590
Biowin2 (Non-Linear Model) : 0.5541
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7951 (weeks )
Biowin4 (Primary Survey Model) : 3.7173 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4826
Biowin6 (MITI Non-Linear Model): 0.2741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0768
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.549 Pa (0.00412 mm Hg)
Log Koa (Koawin est ): 6.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-006
Octanol/air (Koa) model: 7.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000197
Mackay model : 0.000437
Octanol/air (Koa) model: 5.68E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.3079 E-12 cm3/molecule-sec
Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.879 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000317 (Junge-Pankow, Mackay avg)
5.68E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 419.7 L/kg (MCI method)
Log Koc: 2.623 (MCI method)
Koc : 1102 L/kg (Kow method)
Log Koc: 3.042 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.176E-001 L/mol-sec
Kb Half-Life at pH 8: 25.257 days
Kb Half-Life at pH 7: 252.570 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.380 (BCF = 240 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5144 days (HL = 0.3059 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.075 (BCF = 118.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.075 (BAF = 118.9)
log Kow used: 4.11 (estimated)
Volatilization from Water:
Henry LC: 0.000109 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.951 hours
Half-Life from Model Lake : 239.1 hours (9.962 days)
Removal In Wastewater Treatment:
Total removal: 38.04 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 34.31 percent
Total to Air: 3.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.22 9.76 1000
Water 22 360 1000
Soil 76.4 720 1000
Sediment 0.374 3.24e+003 0
Persistence Time: 422 hr