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CAS Number: 37673-20-4
SMILES : N1C(=O)CCC1C(=O)OCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C21 H39 N1 O3
MOL WT : 353.55
------------------------------ 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) = 7.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.53E-007 (Modified Grain method)
Subcooled liquid VP: 8.52E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-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): 0.00601
log Kow used: 7.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.05009 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-008 atm-m3/mole (4.85E-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: 8.901E-008 atm-m3/mole (9.019E-003 Pa-m3/mole)
VP: 1.15E-009 mm Hg (source: MPBPVP)
WS: 0.00601 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.02 (KowWin est)
Log Kaw used: -5.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0720
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8022 (weeks )
Biowin4 (Primary Survey Model) : 4.0411 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9242
Biowin6 (MITI Non-Linear Model): 0.9210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2320
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): 1.14E-005 Pa (8.52E-008 mm Hg)
Log Koa (Koawin est ): 12.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.264
Octanol/air (Koa) model: 1.31
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.905
Mackay model : 0.955
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.3838 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.963 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.93 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.762E+004 L/kg (MCI method)
Log Koc: 4.441 (MCI method)
Koc : 5.211E+004 L/kg (Kow method)
Log Koc: 4.717 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.602E-004 L/mol-sec
Kb Half-Life at pH 8: 33.265 years
Kb Half-Life at pH 7: 332.653 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.520 (BCF = 3308 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7959 days (HL = 0.16 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.343 (BCF = 22.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.348 (BAF = 22.29)
log Kow used: 7.02 (estimated)
Volatilization from Water:
Henry LC: 4.79E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.298E+004 hours (957.7 days)
Half-Life from Model Lake : 2.509E+005 hours (1.045E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.08 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 0.434 7.93 1000
Water 18.8 360 1000
Soil 70.9 720 1000
Sediment 9.9 3.24e+003 0
Persistence Time: 596 hr