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CAS Number: 54684-78-5
SMILES : O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
CHEM :
MOL FOR: C54 H106 O4
MOL WT : 819.45
------------------------------ 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) = 23.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 757.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 332.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.03E-016 (Modified Grain method)
Subcooled liquid VP: 4.69E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.26E-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): 2.137e-020
log Kow used: 23.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1945e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.47E-001 atm-m3/mole (4.53E+004 Pa-m3/mole)
Group Method: 1.54E+000 atm-m3/mole (1.56E+005 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: 5.046E+004 atm-m3/mole (5.112E+009 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 2.14E-020 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 23.90 (KowWin est)
Log Kaw used: 1.262 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.638
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0311
Biowin2 (Non-Linear Model) : 0.9937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5637 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9306 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2843
Biowin6 (MITI Non-Linear Model): 0.9871
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0696
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): 6.25E-013 Pa (4.69E-015 mm Hg)
Log Koa (Koawin est ): 22.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.8E+006
Octanol/air (Koa) model: 1.07E+010
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 = 70.5427 E-12 cm3/molecule-sec
Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.819 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: 12.933 (MCI method)
Koc : 1.032E+014 L/kg (Kow method)
Log Koc: 14.014 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.760E-002 L/mol-sec
Kb Half-Life at pH 8: 1.248 years
Kb Half-Life at pH 7: 12.479 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) = 3.9947 days (HL = 9879 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: 23.90 (estimated)
Volatilization from Water:
Henry LC: 1.54 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.922 hours
Half-Life from Model Lake : 271.9 hours (11.33 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 0.125 3.64 1000
Water 16.5 900 1000
Soil 83.4 1.8e+003 1000
Sediment 2.48e-010 8.1e+003 0
Persistence Time: 1.16e+003 hr