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CAS Number: 22882-95-7
SMILES : O=C(OC(C)C)CCCCCCCC=CCC=CCCCCC
CHEM : 9,12-Octadecadienoic acid (Z,Z)-, 1-methylethyl ester
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) = 8.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00159 (Modified Grain method)
Subcooled liquid VP: 3.87E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00516 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0003301
log Kow used: 8.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0008681 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: 6.43E-003 atm-m3/mole (6.52E+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: 1.530E-002 atm-m3/mole (1.550E+003 Pa-m3/mole)
VP: 1.19E-005 mm Hg (source: MPBPVP)
WS: 0.00033 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.71 (KowWin est)
Log Kaw used: -0.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.752
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) : 0.6646
Biowin6 (MITI Non-Linear Model): 0.7083
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3034
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): 0.00516 Pa (3.87E-005 mm Hg)
Log Koa (Koawin est ): 8.752
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000581
Octanol/air (Koa) model: 0.000139
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0206
Mackay model : 0.0444
Octanol/air (Koa) model: 0.011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.0338 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 146.2338 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.980 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.878 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):
0.0325 (Junge-Pankow, Mackay avg)
0.011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.326E+005 L/kg (MCI method)
Log Koc: 5.123 (MCI method)
Koc : 4.756E+005 L/kg (Kow method)
Log Koc: 5.677 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
Kb Half-Life at pH 8: 1.026 years
Kb Half-Life at pH 7: 10.259 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.690 (BCF = 489.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8159 days (HL = 6.545 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.408 (BCF = 25.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.236 (BAF = 1722)
log Kow used: 8.71 (estimated)
Volatilization from Water:
Henry LC: 0.00643 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.996 hours
Half-Life from Model Lake : 172.4 hours (7.182 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 0.0723 0.687 1000
Water 23.3 360 1000
Soil 73.2 720 1000
Sediment 3.41 3.24e+003 0
Persistence Time: 469 hr