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CAS Number: 54546-22-4
SMILES : CCCCCCC=CCCCCCCCC(=O)OCC
CHEM : ethyl hexadec-9-enoate
MOL FOR: C18 H34 O2
MOL WT : 282.47
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0107 (Modified Grain method)
Subcooled liquid VP: 0.000217 mm Hg (25 deg C, Mod-Grain method)
: 0.029 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.005815
log Kow used: 7.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0083742 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-002 atm-m3/mole (1.10E+003 Pa-m3/mole)
Group Method: 5.23E-003 atm-m3/mole (5.30E+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: 5.113E-003 atm-m3/mole (5.181E+002 Pa-m3/mole)
VP: 8E-005 mm Hg (source: MPBPVP)
WS: 0.00581 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.52 (KowWin est)
Log Kaw used: -0.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8957
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0135 (weeks )
Biowin4 (Primary Survey Model) : 3.9382 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8711
Biowin6 (MITI Non-Linear Model): 0.9239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7219
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): 0.0289 Pa (0.000217 mm Hg)
Log Koa (Koawin est ): 7.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000104
Octanol/air (Koa) model: 1.84E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00373
Mackay model : 0.00823
Octanol/air (Koa) model: 0.00147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.3359 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.9359 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.586 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):
0.00598 (Junge-Pankow, Mackay avg)
0.00147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.605E+004 L/kg (MCI method)
Log Koc: 4.416 (MCI method)
Koc : 1.045E+005 L/kg (Kow method)
Log Koc: 5.019 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.270 (BCF = 1864 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3271 days (HL = 2.124 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.041 (BCF = 109.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.755 (BAF = 568.6)
log Kow used: 7.52 (estimated)
Volatilization from Water:
Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.903 hours
Half-Life from Model Lake : 161.7 hours (6.737 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.176 1.32 1000
Water 19.3 360 1000
Soil 75 720 1000
Sediment 5.56 3.24e+003 0
Persistence Time: 446 hr