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CAS Num: 067801-64-3
SMILES : O=C(OCC)OC(C(C(C)(C)C)CCC1)C1
CHEM : Carbonic acid, 2-(1,1-dimethylethyl)cyclohexyl ethyl ester
MOL FOR: C13 H24 O3
MOL WT : 228.33
------------------------------ 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) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00543 (Modified Grain method)
VP (Pa, 25 deg C) : 0.724 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.601
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.702 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.65E-003 atm-m3/mole (4.71E+002 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: 6.272E-004 atm-m3/mole (6.355E+001 Pa-m3/mole)
VP: 0.00543 mm Hg (source: MPBPVP)
WS: 2.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -0.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.491
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4549
Biowin2 (Non-Linear Model) : 0.1238
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4825 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3649 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2553
Biowin6 (MITI Non-Linear Model): 0.0778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1916
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): 0.724 Pa (0.00543 mm Hg)
Log Koa (Koawin est ): 5.491
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E-006
Octanol/air (Koa) model: 7.6E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00015
Mackay model : 0.000331
Octanol/air (Koa) model: 6.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.1218 E-12 cm3/molecule-sec
Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.961 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000241 (Junge-Pankow, Mackay avg)
6.08E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 754.4 L/kg (MCI method)
Log Koc: 2.878 (MCI method)
Koc : 2159 L/kg (Kow method)
Log Koc: 3.334 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.817 (BCF = 656.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4611 days (HL = 2.891 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.996 (BCF = 990.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.007 (BAF = 1015)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 0.00465 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.732 hours
Half-Life from Model Lake : 145.6 hours (6.067 days)
Removal In Wastewater Treatment:
Total removal: 82.95 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 56.52 percent
Total to Air: 26.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.3 15.9 1000
Water 24.5 900 1000
Soil 70.2 1.8e+003 1000
Sediment 1.02 8.1e+003 0
Persistence Time: 333 hr