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CAS Number: 111-62-6
SMILES : O=C(OCC)CCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecenoic acid (Z)-, ethyl ester
MOL FOR: C20 H38 O2
MOL WT : 310.52
------------------------------ 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) = 8.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.07E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0081 (Modified Grain method)
MP (exp database): 5.8 deg C
BP (exp database): 216-218 @ 15 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.000579
log Kow used: 8.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0007763 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-002 atm-m3/mole (1.93E+003 Pa-m3/mole)
Group Method: 1.04E-002 atm-m3/mole (1.06E+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: 4.283E-002 atm-m3/mole (4.340E+003 Pa-m3/mole)
VP: 6.07E-005 mm Hg (source: MPBPVP)
WS: 0.000579 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.51 (KowWin est)
Log Kaw used: -0.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.617
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8823
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9515 (weeks )
Biowin4 (Primary Survey Model) : 3.8978 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8865
Biowin6 (MITI Non-Linear Model): 0.9273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7739
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): 0.00809 Pa (6.07E-005 mm Hg)
Log Koa (Koawin est ): 8.617
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000371
Octanol/air (Koa) model: 0.000102
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0132
Mackay model : 0.0288
Octanol/air (Koa) model: 0.00806
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.1620 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 83.7620 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.532 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):
0.021 (Junge-Pankow, Mackay avg)
0.00806 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.651E+004 L/kg (MCI method)
Log Koc: 4.937 (MCI method)
Koc : 3.687E+005 L/kg (Kow method)
Log Koc: 5.567 (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 = 2.789 (BCF = 615.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6054 days (HL = 4.031 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.401 (BCF = 25.17)
Log BAF Arnot-Gobas method (upper trophic) = 2.840 (BAF = 691.9)
log Kow used: 8.51 (estimated)
Volatilization from Water:
Henry LC: 0.0104 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.897 hours
Half-Life from Model Lake : 168.5 hours (7.019 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.141 1.3 1000
Water 23.2 360 1000
Soil 73.2 720 1000
Sediment 3.44 3.24e+003 0
Persistence Time: 463 hr