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CAS Number: 45298-00-8
SMILES : O=C(OCC(CCCC)CC)CCCCCCCC=CCC=CCCCCC
CHEM : 9,12-Octadecadienoic acid (Z,Z)-, 2-ethylhexyl ester
MOL FOR: C26 H48 O2
MOL WT : 392.67
------------------------------ 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) = 11.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 430.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.69E-005 (Modified Grain method)
Subcooled liquid VP: 1.5E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0002 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.921e-007
log Kow used: 11.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1824e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.17E-002 atm-m3/mole (9.30E+003 Pa-m3/mole)
Group Method: 2.62E-002 atm-m3/mole (2.66E+003 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: 6.562E-002 atm-m3/mole (6.649E+003 Pa-m3/mole)
VP: 1.26E-007 mm Hg (source: MPBPVP)
WS: 9.92E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.16 (KowWin est)
Log Kaw used: 0.574 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9516
Biowin2 (Non-Linear Model) : 0.9945
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0683 (weeks )
Biowin4 (Primary Survey Model) : 4.0483 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7031
Biowin6 (MITI Non-Linear Model): 0.7330
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1156
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): 0.0002 Pa (1.5E-006 mm Hg)
Log Koa (Koawin est ): 10.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.015
Octanol/air (Koa) model: 0.00946
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.351
Mackay model : 0.545
Octanol/air (Koa) model: 0.431
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.5017 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 153.7017 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.835 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):
0.448 (Junge-Pankow, Mackay avg)
0.431 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.921E+006 L/kg (MCI method)
Log Koc: 6.465 (MCI method)
Koc : 1.078E+007 L/kg (Kow method)
Log Koc: 7.032 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.487 (BCF = 30.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5458 days (HL = 35.14 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.126 (BCF = 1.335)
Log BAF Arnot-Gobas method (upper trophic) = 2.608 (BAF = 405.7)
log Kow used: 11.16 (estimated)
Volatilization from Water:
Henry LC: 0.0262 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.066 hours
Half-Life from Model Lake : 188.7 hours (7.862 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0684 0.674 1000
Water 24.5 360 1000
Soil 75.1 720 1000
Sediment 0.293 3.24e+003 0
Persistence Time: 465 hr