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CAS Number: 2438-40-6
SMILES : CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
CC
CHEM :
MOL FOR: C54 H104 O6
MOL WT : 849.43
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 22.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 783.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 345.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-017 (Modified Grain method)
Subcooled liquid VP: 9.11E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.21E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.282e-019
log Kow used: 22.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4943e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.03E-004 atm-m3/mole (6.11E+001 Pa-m3/mole)
Group Method: 2.87E-004 atm-m3/mole (2.91E+001 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: 4.898E+003 atm-m3/mole (4.963E+008 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 2.28E-019 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 22.46 (KowWin est)
Log Kaw used: -1.608 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1910
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6377 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1163 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4894
Biowin6 (MITI Non-Linear Model): 0.9959
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2154
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): 1.21E-013 Pa (9.11E-016 mm Hg)
Log Koa (Koawin est ): 24.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.47E+007
Octanol/air (Koa) model: 2.87E+011
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 = 68.4978 E-12 cm3/molecule-sec
Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.874 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: 13.399 (MCI method)
Koc : 1.649E+013 L/kg (Kow method)
Log Koc: 13.217 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6901 days (HL = 489.8 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: 22.46 (estimated)
Volatilization from Water:
Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.92 hours
Half-Life from Model Lake : 341.7 hours (14.24 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 0.128 3.75 1000
Water 16.4 900 1000
Soil 83.4 1.8e+003 1000
Sediment 6.81e-009 8.1e+003 0
Persistence Time: 1.16e+003 hr