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CAS Number: 20314-74-3
SMILES : CCCCCOC(=O)C=CC(=O)OCCCCC
CHEM :
MOL FOR: C14 H24 O4
MOL WT : 256.35
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.26 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00214 (Modified Grain method)
VP (Pa, 25 deg C) : 0.285 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8857
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.856 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-006 atm-m3/mole (1.35E-001 Pa-m3/mole)
Group Method: 1.94E-007 atm-m3/mole (1.97E-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: 8.150E-004 atm-m3/mole (8.258E+001 Pa-m3/mole)
VP: 0.00214 mm Hg (source: MPBPVP)
WS: 0.886 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -4.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.401
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1907
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5098 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4740 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0455
Biowin6 (MITI Non-Linear Model): 0.9721
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4461
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): 0.285 Pa (0.00214 mm Hg)
Log Koa (Koawin est ): 9.401
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-005
Octanol/air (Koa) model: 0.000618
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00038
Mackay model : 0.00084
Octanol/air (Koa) model: 0.0471
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8696 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 19.8006 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 6.802 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 6.482 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00061 (Junge-Pankow, Mackay avg)
0.0471 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 348.5 L/kg (MCI method)
Log Koc: 2.542 (MCI method)
Koc : 4335 L/kg (Kow method)
Log Koc: 3.637 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.569E-001 L/mol-sec
Kb Half-Life at pH 8: 12.211 days
Kb Half-Life at pH 7: 122.110 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.685 (BCF = 48.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1854 days (HL = 0.06525 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.446 (BCF = 27.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.446 (BAF = 27.92)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 1.94E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4834 hours (201.4 days)
Half-Life from Model Lake : 5.287E+004 hours (2203 days)
Removal In Wastewater Treatment:
Total removal: 81.68 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.97 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 13 1000
Water 25.6 208 1000
Soil 72.7 416 1000
Sediment 0.287 1.87e+003 0
Persistence Time: 313 hr