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CAS Number: 62568-11-0
SMILES : O1C(C(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)C(O)C(O)C1
CHEM :
MOL FOR: C28 H54 O6
MOL WT : 486.74
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 8.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 577.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.84E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.45E-014 (Modified Grain method)
Subcooled liquid VP: 4.97E-014 mm Hg (25 deg C, Mod-Grain method)
: 6.63E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001129
log Kow used: 8.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035236 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.00E-012 atm-m3/mole (5.07E-007 Pa-m3/mole)
Group Method: 8.88E-019 atm-m3/mole (9.00E-014 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: 1.044E-012 atm-m3/mole (1.058E-007 Pa-m3/mole)
VP: 1.84E-016 mm Hg (source: MPBPVP)
WS: 0.000113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.06 (KowWin est)
Log Kaw used: -9.689 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.749
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9273
Biowin2 (Non-Linear Model) : 0.8748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0333 (weeks )
Biowin4 (Primary Survey Model) : 4.0221 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1372
Biowin6 (MITI Non-Linear Model): 0.9317
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1300
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): 6.63E-012 Pa (4.97E-014 mm Hg)
Log Koa (Koawin est ): 17.749
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.53E+005
Octanol/air (Koa) model: 1.38E+005
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 = 68.7300 E-12 cm3/molecule-sec
Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.867 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 : 2.673E+004 L/kg (MCI method)
Log Koc: 4.427 (MCI method)
Koc : 2.537E+004 L/kg (Kow method)
Log Koc: 4.404 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.006 (BCF = 1014 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5451 days (HL = 0.285 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.747 (BCF = 5.589)
Log BAF Arnot-Gobas method (upper trophic) = 0.793 (BAF = 6.215)
log Kow used: 8.06 (estimated)
Volatilization from Water:
Henry LC: 5E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.583E+008 hours (1.076E+007 days)
Half-Life from Model Lake : 2.818E+009 hours (1.174E+008 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.286 3.73 1000
Water 22.1 360 1000
Soil 75 720 1000
Sediment 2.6 3.24e+003 0
Persistence Time: 517 hr