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CAS Number: 58725-39-6
SMILES : N1(C(=O)CCCCCCCCCCC)C(C(=O)O)CCC1
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) = 4.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.22E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.97E-006 (Modified Grain method)
Subcooled liquid VP: 1.61E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000214 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8374
log Kow used: 4.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.859 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-010 atm-m3/mole (1.07E-005 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: 2.440E-008 atm-m3/mole (2.472E-003 Pa-m3/mole)
VP: 5.22E-008 mm Hg (source: MPBPVP)
WS: 0.837 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (KowWin est)
Log Kaw used: -8.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.263
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9972
Biowin2 (Non-Linear Model) : 0.9814
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1506 (weeks )
Biowin4 (Primary Survey Model) : 4.2787 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7012
Biowin6 (MITI Non-Linear Model): 0.7014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0030
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): 0.000215 Pa (1.61E-006 mm Hg)
Log Koa (Koawin est ): 13.263
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.014
Octanol/air (Koa) model: 4.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.335
Mackay model : 0.528
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.5887 E-12 cm3/molecule-sec
Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.086 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.432 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 661 L/kg (MCI method)
Log Koc: 2.820 (MCI method)
Koc : 658.7 L/kg (Kow method)
Log Koc: 2.819 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -0.1875 days (HL = 0.6493 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.420 (BCF = 263)
Log BAF Arnot-Gobas method (upper trophic) = 2.421 (BAF = 263.4)
log Kow used: 4.90 (estimated)
Volatilization from Water:
Henry LC: 1.06E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.526E+006 hours (3.969E+005 days)
Half-Life from Model Lake : 1.039E+008 hours (4.33E+006 days)
Removal In Wastewater Treatment:
Total removal: 74.28 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.63 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 0.00304 6.17 1000
Water 16.5 360 1000
Soil 83 720 1000
Sediment 0.409 3.24e+003 0
Persistence Time: 777 hr