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CAS Number: 6182-11-2
SMILES : O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)C)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, 1-methyl-1,2-ethanediyl ester
MOL FOR: C39 H76 O4
MOL WT : 609.04
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 16.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.42E-010 (Modified Grain method)
Subcooled liquid VP: 1.99E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.65E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.056e-012
log Kow used: 16.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0904e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.37E-003 atm-m3/mole (6.46E+002 Pa-m3/mole)
Group Method: 8.68E-003 atm-m3/mole (8.79E+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: 1.950E+000 atm-m3/mole (1.976E+005 Pa-m3/mole)
VP: 2.57E-012 mm Hg (source: MPBPVP)
WS: 1.06E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.54 (KowWin est)
Log Kaw used: -0.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.124
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0228
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7304 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9651 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1690
Biowin6 (MITI Non-Linear Model): 0.9814
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9974
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.65E-008 Pa (1.99E-010 mm Hg)
Log Koa (Koawin est ): 17.124
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 113
Octanol/air (Koa) model: 3.27E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.7331 E-12 cm3/molecule-sec
Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.634 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.007E+009 L/kg (MCI method)
Log Koc: 9.003 (MCI method)
Koc : 8.764E+009 L/kg (Kow method)
Log Koc: 9.943 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec
Kb Half-Life at pH 8: 96.126 days
Kb Half-Life at pH 7: 2.632 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8733 days (HL = 74.7 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9)
log Kow used: 16.54 (estimated)
Volatilization from Water:
Henry LC: 0.00868 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.685 hours
Half-Life from Model Lake : 236.2 hours (9.843 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 0.163 5.27 1000
Water 16 900 1000
Soil 83.8 1.8e+003 1000
Sediment 0.000556 8.1e+003 0
Persistence Time: 1.2e+003 hr