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CAS Number: 22794-26-9
SMILES : N1C(=O)CCC1C(=O)OCCCCCCCCCCCC
CHEM :
MOL FOR: C17 H31 N1 O3
MOL WT : 297.44
------------------------------ 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) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.74E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.99E-006 (Modified Grain method)
Subcooled liquid VP: 1.22E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000162 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6164
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9262 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-008 atm-m3/mole (1.56E-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: 2.375E-008 atm-m3/mole (2.406E-003 Pa-m3/mole)
VP: 3.74E-008 mm Hg (source: MPBPVP)
WS: 0.616 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -6.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.251
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0987
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9262 (weeks )
Biowin4 (Primary Survey Model) : 4.1221 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8935
Biowin6 (MITI Non-Linear Model): 0.9136
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1281
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): 0.000163 Pa (1.22E-006 mm Hg)
Log Koa (Koawin est ): 11.251
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0184
Octanol/air (Koa) model: 0.0438
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.4
Mackay model : 0.596
Octanol/air (Koa) model: 0.778
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.7316 E-12 cm3/molecule-sec
Half-Life = 0.400 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.802 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.498 (Junge-Pankow, Mackay avg)
0.778 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2504 L/kg (MCI method)
Log Koc: 3.399 (MCI method)
Koc : 4239 L/kg (Kow method)
Log Koc: 3.627 (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 = 1.626 (BCF = 42.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3526 days (HL = 0.04441 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.288 (BCF = 19.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.288 (BAF = 19.39)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 1.54E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.557E+004 hours (2732 days)
Half-Life from Model Lake : 7.155E+005 hours (2.981E+004 days)
Removal In Wastewater Treatment:
Total removal: 79.23 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.54 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 0.281 9.6 1000
Water 18.6 360 1000
Soil 79.7 720 1000
Sediment 1.49 3.24e+003 0
Persistence Time: 648 hr