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CAS Num: 094333-50-3
SMILES : O=C(C1C(CCC(C1CC)C)(C)C)OCC
CHEM : 1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl este
r
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 5.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00896 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19 (Modified Grain method)
Subcooled liquid VP: 0.0118 mm Hg (25 deg C, Mod-Grain method)
: 1.58 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8913
log Kow used: 5.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7292 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-003 atm-m3/mole (1.77E+002 Pa-m3/mole)
Group Method: 1.54E-003 atm-m3/mole (1.56E+002 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: 2.994E-003 atm-m3/mole (3.034E+002 Pa-m3/mole)
VP: 0.00896 mm Hg (source: MPBPVP)
WS: 0.891 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.33 (KowWin est)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.478
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6300
Biowin2 (Non-Linear Model) : 0.8957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6270 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5967 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6277
Biowin6 (MITI Non-Linear Model): 0.4692
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2061
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): 1.57 Pa (0.0118 mm Hg)
Log Koa (Koawin est ): 6.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E-006
Octanol/air (Koa) model: 7.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.89E-005
Mackay model : 0.000153
Octanol/air (Koa) model: 5.9E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7607 E-12 cm3/molecule-sec
Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.327 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000111 (Junge-Pankow, Mackay avg)
5.9E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1511 L/kg (MCI method)
Log Koc: 3.179 (MCI method)
Koc : 6422 L/kg (Kow method)
Log Koc: 3.808 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.144E-002 L/mol-sec
Kb Half-Life at pH 8: 1.919 years
Kb Half-Life at pH 7: 19.191 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.185 (BCF = 1529 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0338 days (HL = 0.9252 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 368.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.571 (BAF = 372.1)
log Kow used: 5.33 (estimated)
Volatilization from Water:
Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.107 hours
Half-Life from Model Lake : 149.1 hours (6.214 days)
Removal In Wastewater Treatment:
Total removal: 87.20 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 81.68 percent
Total to Air: 4.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 18.7 1000
Water 12.4 900 1000
Soil 84.7 1.8e+003 1000
Sediment 1.04 8.1e+003 0
Persistence Time: 697 hr