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CAS Number: 126005-91-2
SMILES : CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)C(=CCOc1ccc(cc1)CCNC(=O)c2ccccc2)C
CHEM :
MOL FOR: C43 H65 N1 O4
MOL WT : 660.00
------------------------------ 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) = 14.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 758.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 333.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86E-016 (Modified Grain method)
Subcooled liquid VP: 4.38E-015 mm Hg (25 deg C, Mod-Grain method)
: 5.84E-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): 1.194e-011
log Kow used: 14.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Amides
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.43E-011 atm-m3/mole (9.55E-006 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: 1.011E-007 atm-m3/mole (1.024E-002 Pa-m3/mole)
VP: 1.39E-018 mm Hg (source: MPBPVP)
WS: 1.19E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.91 (KowWin est)
Log Kaw used: -8.414 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2408
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0140 (months )
Biowin4 (Primary Survey Model) : 3.6125 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3347
Biowin6 (MITI Non-Linear Model): 0.0617
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5995
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): 5.84E-013 Pa (4.38E-015 mm Hg)
Log Koa (Koawin est ): 23.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.14E+006
Octanol/air (Koa) model: 5.18E+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 = 245.6622 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.522 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
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 : 9.921E+008 L/kg (MCI method)
Log Koc: 8.997 (MCI method)
Koc : 8.157E+008 L/kg (Kow method)
Log Koc: 8.912 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
Kb Half-Life at pH 8: 1.026 years
Kb Half-Life at pH 7: 10.259 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) = 2.1889 days (HL = 154.5 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = 0.235 (BAF = 1.717)
log Kow used: 14.91 (estimated)
Volatilization from Water:
Henry LC: 9.43E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.595E+007 hours (6.646E+005 days)
Half-Life from Model Lake : 1.74E+008 hours (7.25E+006 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 0.00715 0.245 1000
Water 13.9 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 0.0272 1.3e+004 0
Persistence Time: 1.62e+003 hr