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CAS Num: 001191-41-9
SMILES : O=C(OCC)CCCCCCCC=CCC=CCC=CCC
CHEM : 9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)-
MOL FOR: C20 H34 O2
MOL WT : 306.49
------------------------------ 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) = 8.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 371.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00173 (Modified Grain method)
BP (exp database): 218 @ 15 mm Hg deg C
Subcooled liquid VP: 4.1E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00546 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001424
log Kow used: 8.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0037499 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-002 atm-m3/mole (1.49E+003 Pa-m3/mole)
Group Method: 7.22E-004 atm-m3/mole (7.31E+001 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: 3.682E-003 atm-m3/mole (3.730E+002 Pa-m3/mole)
VP: 1.3E-005 mm Hg (source: MPBPVP)
WS: 0.00142 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.08 (KowWin est)
Log Kaw used: -0.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.301
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8842
Biowin2 (Non-Linear Model) : 0.9898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9604 (weeks )
Biowin4 (Primary Survey Model) : 3.9036 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7256
Biowin6 (MITI Non-Linear Model): 0.7423
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3758
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): 0.00547 Pa (4.1E-005 mm Hg)
Log Koa (Koawin est ): 8.301
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000549
Octanol/air (Koa) model: 4.91E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0194
Mackay model : 0.0421
Octanol/air (Koa) model: 0.00391
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 182.4012 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 205.2012 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0307 (Junge-Pankow, Mackay avg)
0.00391 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.651E+004 L/kg (MCI method)
Log Koc: 4.937 (MCI method)
Koc : 2.132E+005 L/kg (Kow method)
Log Koc: 5.329 (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 = 3.000 (BCF = 999.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7823 days (HL = 6.057 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.979 (BCF = 95.23)
Log BAF Arnot-Gobas method (upper trophic) = 3.668 (BAF = 4656)
log Kow used: 8.08 (estimated)
Volatilization from Water:
Henry LC: 0.000722 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.206 hours
Half-Life from Model Lake : 181.8 hours (7.574 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0501 0.47 1000
Water 21 360 1000
Soil 71.4 720 1000
Sediment 7.55 3.24e+003 0
Persistence Time: 485 hr