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CAS Num: 035044-57-6
SMILES : O=C(OCC)C(C(=CC=C1)C)C1(C)C
CHEM : 2,4-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 4.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 244.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0308 (Modified Grain method)
VP (Pa, 25 deg C) : 4.11 (Modified Grain method)
Subcooled liquid VP: 0.0357 mm Hg (25 deg C, Mod-Grain method)
: 4.76 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.12
log Kow used: 4.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.334 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.37E-004 atm-m3/mole (7.46E+001 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: 5.576E-004 atm-m3/mole (5.650E+001 Pa-m3/mole)
VP: 0.0308 mm Hg (source: MPBPVP)
WS: 14.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.12 (KowWin est)
Log Kaw used: -1.521 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.641
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6453
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6430 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6276
Biowin6 (MITI Non-Linear Model): 0.5562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2003
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): 4.76 Pa (0.0357 mm Hg)
Log Koa (Koawin est ): 5.641
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.3E-007
Octanol/air (Koa) model: 1.07E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.28E-005
Mackay model : 5.04E-005
Octanol/air (Koa) model: 8.59E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.8720 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.665 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
3.66E-005 (Junge-Pankow, Mackay avg)
8.59E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 483.7 L/kg (MCI method)
Log Koc: 2.685 (MCI method)
Koc : 1375 L/kg (Kow method)
Log Koc: 3.138 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec
Kb Half-Life at pH 8: 675.915 years
Kb Half-Life at pH 7: 6759.149 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.387 (BCF = 243.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5135 days (HL = 0.3065 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.077 (BCF = 119.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.4)
log Kow used: 4.12 (estimated)
Volatilization from Water:
Henry LC: 0.000737 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.53 hours
Half-Life from Model Lake : 144.5 hours (6.02 days)
Removal In Wastewater Treatment:
Total removal: 48.45 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 32.46 percent
Total to Air: 15.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0764 0.501 1000
Water 15.7 900 1000
Soil 83.8 1.8e+003 1000
Sediment 0.42 8.1e+003 0
Persistence Time: 601 hr