This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 55682-88-7
SMILES : O=C(OC)CCCCCCCCCC=CCC=CCC=CCC
CHEM : 11,14,17-EICOSATRIENOIC ACID, METHYL ESTER
MOL FOR: C21 H36 O2
MOL WT : 320.52
------------------------------ 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) = 8.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.51E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000601 (Modified Grain method)
Subcooled liquid VP: 2.15E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00287 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004482
log Kow used: 8.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0011388 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-002 atm-m3/mole (1.98E+003 Pa-m3/mole)
Group Method: 1.07E-003 atm-m3/mole (1.08E+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: 4.244E-003 atm-m3/mole (4.300E+002 Pa-m3/mole)
VP: 4.51E-006 mm Hg (source: MPBPVP)
WS: 0.000448 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.57 (KowWin est)
Log Kaw used: -0.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8776
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9294 (weeks )
Biowin4 (Primary Survey Model) : 3.8833 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7333
Biowin6 (MITI Non-Linear Model): 0.7470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4018
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): 0.00287 Pa (2.15E-005 mm Hg)
Log Koa (Koawin est ): 8.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00105
Octanol/air (Koa) model: 0.000114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0364
Mackay model : 0.0773
Octanol/air (Koa) model: 0.00902
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.7832 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 206.5832 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.621 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):
0.0568 (Junge-Pankow, Mackay avg)
0.00902 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.577E+005 L/kg (MCI method)
Log Koc: 5.198 (MCI method)
Koc : 3.98E+005 L/kg (Kow method)
Log Koc: 5.600 (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 v3.01):
Log BCF from regression-based method = 2.759 (BCF = 574.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9214 days (HL = 8.345 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.644 (BCF = 44.04)
Log BAF Arnot-Gobas method (upper trophic) = 3.647 (BAF = 4433)
log Kow used: 8.57 (estimated)
Volatilization from Water:
Henry LC: 0.00107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.807 hours
Half-Life from Model Lake : 180.7 hours (7.531 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0482 0.469 1000
Water 22.5 360 1000
Soil 72.1 720 1000
Sediment 5.31 3.24e+003 0
Persistence Time: 480 hr