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CAS Num: 059151-19-8
SMILES : O=C(C1C(=CC(=O)CC1CCCCC)C)OCC
CHEM : 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl este
r
MOL FOR: C15 H24 O3
MOL WT : 252.36
------------------------------ 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) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 337.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00683 (Modified Grain method)
Subcooled liquid VP: 0.000262 mm Hg (25 deg C, Mod-Grain method)
: 0.035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.423
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7268 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.90E-007 atm-m3/mole (4.96E-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: 2.295E-006 atm-m3/mole (2.325E-001 Pa-m3/mole)
VP: 5.13E-005 mm Hg (source: MPBPVP)
WS: 7.42 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: -4.698 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9168
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0576 (weeks )
Biowin4 (Primary Survey Model) : 3.9595 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7220
Biowin6 (MITI Non-Linear Model): 0.6752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0749
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0349 Pa (0.000262 mm Hg)
Log Koa (Koawin est ): 8.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59E-005
Octanol/air (Koa) model: 0.000151
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00309
Mackay model : 0.00682
Octanol/air (Koa) model: 0.0119
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.6109 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.302 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):
0.00496 (Junge-Pankow, Mackay avg)
0.0119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 451.6 L/kg (MCI method)
Log Koc: 2.655 (MCI method)
Koc : 2077 L/kg (Kow method)
Log Koc: 3.317 (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 = 2.364 (BCF = 231 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7580 days (HL = 0.1746 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.849 (BCF = 70.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.849 (BAF = 70.7)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 4.9E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1900 hours (79.16 days)
Half-Life from Model Lake : 2.086E+004 hours (869.1 days)
Removal In Wastewater Treatment:
Total removal: 34.35 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.98 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.156 1.53 1000
Water 25.3 360 1000
Soil 74.1 720 1000
Sediment 0.458 3.24e+003 0
Persistence Time: 460 hr