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CAS Num: 073019-14-4
SMILES : CCC(C(=O)OCC=C(CC=CC(C)C)C)CC
CHEM : Butanoic acid, 2-ethyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
MOL FOR: C16 H28 O2
MOL WT : 252.40
------------------------------ 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) = 6.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 298.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00211 (Modified Grain method)
VP (Pa, 25 deg C) : 0.281 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1083
log Kow used: 6.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.9061 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.37E-003 atm-m3/mole (6.45E+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: 6.470E-003 atm-m3/mole (6.556E+002 Pa-m3/mole)
VP: 0.00211 mm Hg (source: MPBPVP)
WS: 0.108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.24 (KowWin est)
Log Kaw used: -0.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.824
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8016
Biowin2 (Non-Linear Model) : 0.9708
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7816 (weeks )
Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4219
Biowin6 (MITI Non-Linear Model): 0.3513
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1618
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): 0.281 Pa (0.00211 mm Hg)
Log Koa (Koawin est ): 6.824
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-005
Octanol/air (Koa) model: 1.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000385
Mackay model : 0.000852
Octanol/air (Koa) model: 0.000131
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.6810 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 159.2810 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000619 (Junge-Pankow, Mackay avg)
0.000131 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5461 L/kg (MCI method)
Log Koc: 3.737 (MCI method)
Koc : 2.047E+004 L/kg (Kow method)
Log Koc: 4.311 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.011E-003 L/mol-sec
Kb Half-Life at pH 8: 4.383 years
Kb Half-Life at pH 7: 43.832 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.782 (BCF = 6052 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2083 days (HL = 1.615 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.693 (BCF = 493.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.781 (BAF = 604.4)
log Kow used: 6.24 (estimated)
Volatilization from Water:
Henry LC: 0.00637 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.767 hours
Half-Life from Model Lake : 152.5 hours (6.354 days)
Removal In Wastewater Treatment:
Total removal: 93.39 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 90.07 percent
Total to Air: 2.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0804 0.381 1000
Water 17.9 360 1000
Soil 79.3 720 1000
Sediment 2.75 3.24e+003 0
Persistence Time: 362 hr