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CAS Number: 16509-77-6
SMILES : NC(=O)COC(=O)CCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C20 H39 N1 O3
MOL WT : 341.54
------------------------------ 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) = 6.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.32E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.09E-007 (Modified Grain method)
Subcooled liquid VP: 2.7E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.6E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01231
log Kow used: 6.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.042736 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-008 atm-m3/mole (1.78E-003 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: 1.942E-007 atm-m3/mole (1.968E-002 Pa-m3/mole)
VP: 5.32E-009 mm Hg (source: MPBPVP)
WS: 0.0123 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.74 (KowWin est)
Log Kaw used: -6.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.885
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0777
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8288 (weeks )
Biowin4 (Primary Survey Model) : 4.0584 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0069
Biowin6 (MITI Non-Linear Model): 0.9651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4846
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): 3.6E-005 Pa (2.7E-007 mm Hg)
Log Koa (Koawin est ): 12.885
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0833
Octanol/air (Koa) model: 1.88
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.751
Mackay model : 0.87
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.5757 E-12 cm3/molecule-sec
Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.223 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.81 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.267E+004 L/kg (MCI method)
Log Koc: 4.356 (MCI method)
Koc : 3.835E+004 L/kg (Kow method)
Log Koc: 4.584 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.002E-002 L/mol-sec
Kb Half-Life at pH 8: 114.573 days
Kb Half-Life at pH 7: 3.137 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.737 (BCF = 546 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0079 days (HL = 0.09819 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.306 (BCF = 20.23)
Log BAF Arnot-Gobas method (upper trophic) = 1.307 (BAF = 20.28)
log Kow used: 6.74 (estimated)
Volatilization from Water:
Henry LC: 1.75E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.183E+004 hours (2576 days)
Half-Life from Model Lake : 6.747E+005 hours (2.811E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.69 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.91 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 0.4 10.4 1000
Water 17.6 360 1000
Soil 72.9 720 1000
Sediment 9.1 3.24e+003 0
Persistence Time: 648 hr