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CAS Number: 37673-38-4
SMILES : N1C(=O)CCC1C(=O)OCCCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C27 H51 N1 O3
MOL WT : 437.71
------------------------------ 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) = 9.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.66E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-009 (Modified Grain method)
Subcooled liquid VP: 1.45E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.93E-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): 5.527e-006
log Kow used: 9.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7185e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-007 atm-m3/mole (2.65E-002 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: 7.982E-007 atm-m3/mole (8.088E-002 Pa-m3/mole)
VP: 7.66E-012 mm Hg (source: MPBPVP)
WS: 5.53E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.96 (KowWin est)
Log Kaw used: -4.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.930
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0319
Biowin2 (Non-Linear Model) : 0.9955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6162 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9197 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9704
Biowin6 (MITI Non-Linear Model): 0.9311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3880
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): 1.93E-007 Pa (1.45E-009 mm Hg)
Log Koa (Koawin est ): 14.930
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.5
Octanol/air (Koa) model: 209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8620 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.141 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.012E+006 L/kg (MCI method)
Log Koc: 6.005 (MCI method)
Koc : 2.203E+006 L/kg (Kow method)
Log Koc: 6.343 (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 = 2.076 (BCF = 119.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0390 days (HL = 1.094 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.053 (BCF = 1.13)
Log BAF Arnot-Gobas method (upper trophic) = 0.238 (BAF = 1.731)
log Kow used: 9.96 (estimated)
Volatilization from Water:
Henry LC: 2.62E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4677 hours (194.9 days)
Half-Life from Model Lake : 5.12E+004 hours (2133 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 0.179 6.28 1000
Water 15.4 900 1000
Soil 82.4 1.8e+003 1000
Sediment 2.03 8.1e+003 0
Persistence Time: 1.24e+003 hr