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CAS Number: 2463-02-7
SMILES : O=C(OC)CCCCCCCCCC=CCC=CCCCCC
CHEM : METHYL 11,14-EICOSADIENOATE
MOL FOR: C21 H38 O2
MOL WT : 322.54
------------------------------ 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) = 8.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.3E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000707 (Modified Grain method)
Subcooled liquid VP: 2.63E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0002857
log Kow used: 8.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.000518 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-002 atm-m3/mole (2.25E+003 Pa-m3/mole)
Group Method: 4.06E-003 atm-m3/mole (4.11E+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: 7.873E-003 atm-m3/mole (7.977E+002 Pa-m3/mole)
VP: 5.3E-006 mm Hg (source: MPBPVP)
WS: 0.000286 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.78 (KowWin est)
Log Kaw used: -0.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.822
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8766
Biowin2 (Non-Linear Model) : 0.9873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9250 (weeks )
Biowin4 (Primary Survey Model) : 3.8804 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8137
Biowin6 (MITI Non-Linear Model): 0.8613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6008
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): 0.00351 Pa (2.63E-005 mm Hg)
Log Koa (Koawin est ): 8.822
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000856
Octanol/air (Koa) model: 0.000163
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.03
Mackay model : 0.0641
Octanol/air (Koa) model: 0.0129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.6389 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 145.8389 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.047 (Junge-Pankow, Mackay avg)
0.0129 (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 : 5.2E+005 L/kg (Kow method)
Log Koc: 5.716 (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 = 2.654 (BCF = 450.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8330 days (HL = 6.808 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.354 (BCF = 22.62)
Log BAF Arnot-Gobas method (upper trophic) = 3.215 (BAF = 1639)
log Kow used: 8.78 (estimated)
Volatilization from Water:
Henry LC: 0.00406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.092 hours
Half-Life from Model Lake : 173.4 hours (7.225 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0714 0.688 1000
Water 23.3 360 1000
Soil 73.2 720 1000
Sediment 3.47 3.24e+003 0
Persistence Time: 472 hr