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CAS Num: 065652-28-0
SMILES : O=C(OC)C(CCC=C1CCC=C(C)C)(C1)C
CHEM : 3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-pentenyl)-, m
ethyl ester
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 296.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0012 (Modified Grain method)
VP (Pa, 25 deg C) : 0.16 (Modified Grain method)
Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)
: 0.314 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3627
log Kow used: 5.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4736 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-003 atm-m3/mole (2.53E+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: 1.029E-003 atm-m3/mole (1.043E+002 Pa-m3/mole)
VP: 0.0012 mm Hg (source: MPBPVP)
WS: 0.363 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.73 (KowWin est)
Log Kaw used: -0.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.721
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6253
Biowin2 (Non-Linear Model) : 0.8817
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5823 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5924
Biowin6 (MITI Non-Linear Model): 0.5624
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0997
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): 0.313 Pa (0.00235 mm Hg)
Log Koa (Koawin est ): 6.721
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-006
Octanol/air (Koa) model: 1.29E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000346
Mackay model : 0.000765
Octanol/air (Koa) model: 0.000103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 180.4652 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.711 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000556 (Junge-Pankow, Mackay avg)
0.000103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2890 L/kg (MCI method)
Log Koc: 3.461 (MCI method)
Koc : 1.069E+004 L/kg (Kow method)
Log Koc: 4.029 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec
Kb Half-Life at pH 8: 3.551 years
Kb Half-Life at pH 7: 35.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.444 (BCF = 2783 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0727 days (HL = 1.182 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.648 (BCF = 444.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.664 (BAF = 461.5)
log Kow used: 5.73 (estimated)
Volatilization from Water:
Henry LC: 0.0025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.929 hours
Half-Life from Model Lake : 150 hours (6.248 days)
Removal In Wastewater Treatment:
Total removal: 91.30 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 87.31 percent
Total to Air: 3.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0318 0.261 1000
Water 11.7 900 1000
Soil 86.4 1.8e+003 1000
Sediment 1.88 8.1e+003 0
Persistence Time: 720 hr