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CAS Num: 055066-53-0
SMILES : O=C(OCC)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, ethyl ester, [R-(Z)]-
MOL FOR: C20 H38 O3
MOL WT : 326.52
------------------------------ 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) = 6.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 396.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.35E-006 (Modified Grain method)
Subcooled liquid VP: 2.29E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.05E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03103
log Kow used: 6.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.033234 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.97E-007 atm-m3/mole (7.06E-002 Pa-m3/mole)
Group Method: 1.99E-007 atm-m3/mole (2.01E-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: 3.475E-007 atm-m3/mole (3.521E-002 Pa-m3/mole)
VP: 2.51E-008 mm Hg (source: MPBPVP)
WS: 0.031 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.97 (KowWin est)
Log Kaw used: -4.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.515
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0334
Biowin2 (Non-Linear Model) : 0.9956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0761 (weeks )
Biowin4 (Primary Survey Model) : 4.0041 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9000
Biowin6 (MITI Non-Linear Model): 0.9282
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7148
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): 3.05E-005 Pa (2.29E-007 mm Hg)
Log Koa (Koawin est ): 11.515
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0983
Octanol/air (Koa) model: 0.0804
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.78
Mackay model : 0.887
Octanol/air (Koa) model: 0.865
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.1616 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 92.7616 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.384 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.834 (Junge-Pankow, Mackay avg)
0.865 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6675 L/kg (MCI method)
Log Koc: 3.824 (MCI method)
Koc : 2.011E+004 L/kg (Kow method)
Log Koc: 4.303 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.891 (BCF = 777.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1853 days (HL = 0.6526 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.970 (BCF = 93.32)
Log BAF Arnot-Gobas method (upper trophic) = 2.039 (BAF = 109.5)
log Kow used: 6.97 (estimated)
Volatilization from Water:
Henry LC: 1.99E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5318 hours (221.6 days)
Half-Life from Model Lake : 5.817E+004 hours (2424 days)
Removal In Wastewater Treatment:
Total removal: 93.83 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.05 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 0.115 1.24 1000
Water 23.2 360 1000
Soil 73.5 720 1000
Sediment 3.21 3.24e+003 0
Persistence Time: 489 hr