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CAS Number: 72797-27-4
SMILES : O=C(OCC)C(=C(CCC1)C)C1(C)C
CHEM : 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0242 (Modified Grain method)
VP (Pa, 25 deg C) : 3.22 (Modified Grain method)
Subcooled liquid VP: 0.0334 mm Hg (25 deg C, Mod-Grain method)
: 4.45 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.001
log Kow used: 4.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 99.244 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.47E-004 atm-m3/mole (6.55E+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: 8.928E-004 atm-m3/mole (9.046E+001 Pa-m3/mole)
VP: 0.0242 mm Hg (source: MPBPVP)
WS: 7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.47 (KowWin est)
Log Kaw used: -1.578 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6443
Biowin2 (Non-Linear Model) : 0.9294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6498
Biowin6 (MITI Non-Linear Model): 0.7152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0214
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): 4.45 Pa (0.0334 mm Hg)
Log Koa (Koawin est ): 6.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.74E-007
Octanol/air (Koa) model: 2.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.43E-005
Mackay model : 5.39E-005
Octanol/air (Koa) model: 2.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.6072 E-12 cm3/molecule-sec
Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.877 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
3.91E-005 (Junge-Pankow, Mackay avg)
2.19E-005 (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 : 2148 L/kg (Kow method)
Log Koc: 3.332 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
Kb Half-Life at pH 8: 11.238 years
Kb Half-Life at pH 7: 112.381 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.614 (BCF = 411.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4332 days (HL = 0.3688 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.173 (BCF = 149.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.174 (BAF = 149.1)
log Kow used: 4.47 (estimated)
Volatilization from Water:
Henry LC: 0.000647 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.697 hours
Half-Life from Model Lake : 146.9 hours (6.121 days)
Removal In Wastewater Treatment:
Total removal: 61.13 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 50.65 percent
Total to Air: 10.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.315 2.26 1000
Water 15.3 900 1000
Soil 84 1.8e+003 1000
Sediment 0.409 8.1e+003 0
Persistence Time: 629 hr