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CAS Number: 13018-48-9
SMILES : CCCCCCCCCCCCCCC(C(C(COC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
CHEM :
MOL FOR: C26 H47 N1 O7
MOL WT : 485.67
------------------------------ 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) = 6.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 541.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.23E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.97E-009 (Modified Grain method)
Subcooled liquid VP: 2.47E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.3E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001838
log Kow used: 6.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.070097 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.09E-014 atm-m3/mole (4.15E-009 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: 7.753E-009 atm-m3/mole (7.856E-004 Pa-m3/mole)
VP: 2.23E-011 mm Hg (source: MPBPVP)
WS: 0.00184 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.65 (KowWin est)
Log Kaw used: -11.777 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3575
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7907 (weeks )
Biowin4 (Primary Survey Model) : 4.3084 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9670
Biowin6 (MITI Non-Linear Model): 0.9269
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0655
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): 3.29E-007 Pa (2.47E-009 mm Hg)
Log Koa (Koawin est ): 18.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11
Octanol/air (Koa) model: 6.56E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.2650 E-12 cm3/molecule-sec
Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.716 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.56E+005 L/kg (MCI method)
Log Koc: 5.193 (MCI method)
Koc : 2.797E+004 L/kg (Kow method)
Log Koc: 4.447 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.595E-001 L/mol-sec
Kb Half-Life at pH 8: 50.294 days
Kb Half-Life at pH 7: 1.377 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.683 (BCF = 481.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5897 days (HL = 0.002572 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.840 (BCF = 6.918)
Log BAF Arnot-Gobas method (upper trophic) = 0.840 (BAF = 6.919)
log Kow used: 6.65 (estimated)
Volatilization from Water:
Henry LC: 4.09E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.155E+010 hours (1.314E+009 days)
Half-Life from Model Lake : 3.442E+011 hours (1.434E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.61 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.83 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 0.000265 5.43 1000
Water 9.31 360 1000
Soil 61.2 720 1000
Sediment 29.5 3.24e+003 0
Persistence Time: 1.07e+003 hr