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CAS Num: 007361-80-0
SMILES : O=C(OC)CCCCCCCC=CCC=CCC=CCC
CHEM : 9,12,15-OCTADECATRIENOIC ACID, METHYL ESTER
MOL FOR: C19 H32 O2
MOL WT : 292.47
------------------------------ 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) = 7.59
Log Kow (Exper. database match) = 6.29
Exper. Ref: KROP,HB ET AL. (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 359.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.1E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00413 (Modified Grain method)
BP (exp database): 182 @ 3 mm Hg deg C
VP (exp database): 5.07E-06 mm Hg (6.76E-004 Pa) at 25 deg C
Subcooled liquid VP: 1.33E-005 mm Hg (25 deg C, exp database VP )
: 0.00178 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05771
log Kow used: 6.29 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012322 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-002 atm-m3/mole (1.13E+003 Pa-m3/mole)
Group Method: 5.35E-004 atm-m3/mole (5.42E+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: 2.067E-004 atm-m3/mole (2.095E+001 Pa-m3/mole)
VP: 3.1E-005 mm Hg (source: MPBPVP)
WS: 0.0577 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.29 (exp database)
Log Kaw used: -0.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8909
Biowin2 (Non-Linear Model) : 0.9917
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9914 (weeks )
Biowin4 (Primary Survey Model) : 3.9238 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7179
Biowin6 (MITI Non-Linear Model): 0.7376
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3498
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): 0.00177 Pa (1.33E-005 mm Hg)
Log Koa (Koawin est ): 6.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00169
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0576
Mackay model : 0.119
Octanol/air (Koa) model: 8.43E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 180.9571 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 203.7571 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.630 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):
0.0884 (Junge-Pankow, Mackay avg)
8.43E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.747E+004 L/kg (MCI method)
Log Koc: 4.676 (MCI method)
Koc : 2.181E+004 L/kg (Kow method)
Log Koc: 4.339 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.443 (BCF = 277.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2449 days (HL = 1.757 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.714 (BCF = 517.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.827 (BAF = 671.7)
log Kow used: 6.29 (expkow database)
Volatilization from Water:
Henry LC: 0.000535 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.617 hours
Half-Life from Model Lake : 182.9 hours (7.619 days)
Removal In Wastewater Treatment:
Total removal: 93.10 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.09 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0588 0.471 1000
Water 14.2 360 1000
Soil 68.7 720 1000
Sediment 17.1 3.24e+003 0
Persistence Time: 503 hr