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CAS Num: 085554-69-4
SMILES : CCC=CCCOC(=O)CCCCCCCCC
CHEM : Decanoic acid, 3-hexenyl ester, (Z)-
MOL FOR: C16 H30 O2
MOL WT : 254.42
------------------------------ 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) = 6.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 315.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000592 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0789 (Modified Grain method)
Subcooled liquid VP: 0.000867 mm Hg (25 deg C, Mod-Grain method)
: 0.116 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05783
log Kow used: 6.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.089445 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.13E-003 atm-m3/mole (6.22E+002 Pa-m3/mole)
Group Method: 2.62E-003 atm-m3/mole (2.66E+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: 3.427E-003 atm-m3/mole (3.472E+002 Pa-m3/mole)
VP: 0.000592 mm Hg (source: MPBPVP)
WS: 0.0578 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.54 (KowWin est)
Log Kaw used: -0.601 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0175
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3738 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2478 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8558
Biowin6 (MITI Non-Linear Model): 0.9204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3522
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): 0.116 Pa (0.000867 mm Hg)
Log Koa (Koawin est ): 7.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.6E-005
Octanol/air (Koa) model: 3.4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000936
Mackay model : 0.00207
Octanol/air (Koa) model: 0.000272
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.6387 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 78.2387 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.817 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0015 (Junge-Pankow, Mackay avg)
0.000272 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7843 L/kg (MCI method)
Log Koc: 3.894 (MCI method)
Koc : 2.999E+004 L/kg (Kow method)
Log Koc: 4.477 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.219E-002 L/mol-sec
Kb Half-Life at pH 8: 0.990 years
Kb Half-Life at pH 7: 9.899 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.609 (BCF = 406.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0830 days (HL = 1.21 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.466 (BCF = 292.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.562 (BAF = 365)
log Kow used: 6.54 (estimated)
Volatilization from Water:
Henry LC: 0.00262 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.984 hours
Half-Life from Model Lake : 155.4 hours (6.475 days)
Removal In Wastewater Treatment:
Total removal: 93.58 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.23 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.333 1.34 1000
Water 20.8 208 1000
Soil 76.2 416 1000
Sediment 2.65 1.87e+003 0
Persistence Time: 254 hr