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CAS Number: 26942-95-0
SMILES : CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCC
CCCCCCC(C)C
CHEM : 2,3-bis(16-methylheptadecanoyloxy)propyl 16-methylheptadecanoate
MOL FOR: C57 H110 O6
MOL WT : 891.51
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 23.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 797.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.45E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 9.93E-018 (Modified Grain method)
Subcooled liquid VP: 3.82E-016 mm Hg (25 deg C, Mod-Grain method)
: 5.09E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.007e-020
log Kow used: 23.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9151e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-003 atm-m3/mole (1.43E+002 Pa-m3/mole)
Group Method: 1.41E-003 atm-m3/mole (1.43E+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: 1.165E+005 atm-m3/mole (1.180E+010 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 1.01E-020 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 23.72 (KowWin est)
Log Kaw used: -1.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.959
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8457
Biowin2 (Non-Linear Model) : 0.9301
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6497 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2484 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0652
Biowin6 (MITI Non-Linear Model): 0.9395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3544
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): 5.09E-014 Pa (3.82E-016 mm Hg)
Log Koa (Koawin est ): 24.959
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E+007
Octanol/air (Koa) model: 2.23E+012
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 = 72.7118 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.765 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 : 1E+010 L/kg (MCI method)
Log Koc: 13.955 (MCI method)
Koc : 8.206E+013 L/kg (Kow method)
Log Koc: 13.914 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec
Kb Half-Life at pH 8: 55.135 days
Kb Half-Life at pH 7: 1.510 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.9539 days (HL = 899.2 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 23.72 (estimated)
Volatilization from Water:
Henry LC: 0.00141 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.287 hours
Half-Life from Model Lake : 297.1 hours (12.38 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 0.0287 3.53 1000
Water 5.92 4.32e+003 1000
Soil 94 8.64e+003 1000
Sediment 2.93e-010 3.89e+004 0
Persistence Time: 4.92e+003 hr