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CAS Number: 60209-70-3
SMILES : CCCCCCCCCCCCCCCCCC(=O)NCC(CO)COC(=O)CCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C40 H79 N1 O4
MOL WT : 638.08
------------------------------ 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) = 14.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 725.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.13E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 9.51E-019 (Modified Grain method)
Subcooled liquid VP: 1.41E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.778e-011
log Kow used: 14.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3808e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.33E-011 atm-m3/mole (4.39E-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: 1.584E-010 atm-m3/mole (1.605E-005 Pa-m3/mole)
VP: 7.13E-021 mm Hg (source: MPBPVP)
WS: 3.78E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.49 (KowWin est)
Log Kaw used: -8.752 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2037
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6317 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0291 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1251
Biowin6 (MITI Non-Linear Model): 0.9681
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5220
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): 1.88E-015 Pa (1.41E-017 mm Hg)
Log Koa (Koawin est ): 23.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E+009
Octanol/air (Koa) model: 4.29E+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 = 66.3019 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.936 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 : 1.918E+008 L/kg (MCI method)
Log Koc: 8.283 (MCI method)
Koc : 2.737E+008 L/kg (Kow method)
Log Koc: 8.437 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 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) = 1.0780 days (HL = 11.97 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9082)
log Kow used: 14.49 (estimated)
Volatilization from Water:
Henry LC: 4.33E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.416E+007 hours (1.423E+006 days)
Half-Life from Model Lake : 3.726E+008 hours (1.553E+007 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 0.131 3.87 1000
Water 16.4 900 1000
Soil 83.5 1.8e+003 1000
Sediment 0.0122 8.1e+003 0
Persistence Time: 1.16e+003 hr