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CAS Num: 001337-33-3
SMILES : OC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)O)O
CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, octadecyl ester
MOL FOR: C24 H44 O7
MOL WT : 444.61
------------------------------ 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) = 6.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 571.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.67E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 6.22E-013 (Modified Grain method)
Subcooled liquid VP: 1.16E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.55E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0265
log Kow used: 6.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.021502 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.29E-013 atm-m3/mole (3.34E-008 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.031E-013 atm-m3/mole (1.045E-008 Pa-m3/mole)
VP: 4.67E-015 mm Hg (source: MPBPVP)
WS: 0.0265 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.66 (KowWin est)
Log Kaw used: -10.871 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.531
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7799
Biowin2 (Non-Linear Model) : 0.8986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1723 (weeks )
Biowin4 (Primary Survey Model) : 4.3220 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1024
Biowin6 (MITI Non-Linear Model): 0.9519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1438
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): 1.55E-010 Pa (1.16E-012 mm Hg)
Log Koa (Koawin est ): 17.531
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E+004
Octanol/air (Koa) model: 8.34E+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 = 29.2921 E-12 cm3/molecule-sec
Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.382 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 : 1.21E+004 L/kg (MCI method)
Log Koc: 4.083 (MCI method)
Koc : 2304 L/kg (Kow method)
Log Koc: 3.363 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.446E-003 L/mol-sec
Kb Half-Life at pH 8: 15.191 years
Kb Half-Life at pH 7: 151.912 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1894 days (HL = 0.6466 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.143 (BCF = 139.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152)
log Kow used: 6.66 (estimated)
Volatilization from Water:
Henry LC: 3.29E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.752E+009 hours (1.563E+008 days)
Half-Life from Model Lake : 4.094E+010 hours (1.706E+009 days)
Removal In Wastewater Treatment:
Total removal: 93.62 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.84 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 0.455 8.76 1000
Water 19.6 360 1000
Soil 74.3 720 1000
Sediment 5.73 3.24e+003 0
Persistence Time: 586 hr