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CAS Number: 546098-90-2
SMILES : CCCCCCCC(=O)NCCC(C)C
CHEM :
MOL FOR: C13 H27 N1 O1
MOL WT : 213.37
------------------------------ 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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.82E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00377 (Modified Grain method)
Subcooled liquid VP: 0.0002 mm Hg (25 deg C, Mod-Grain method)
: 0.0267 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.84
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48.188 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.18E-007 atm-m3/mole (4.23E-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: 7.304E-007 atm-m3/mole (7.400E-002 Pa-m3/mole)
VP: 2.82E-005 mm Hg (source: MPBPVP)
WS: 10.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -4.767 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.907
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9645
Biowin2 (Non-Linear Model) : 0.9892
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9718 (weeks )
Biowin4 (Primary Survey Model) : 4.0144 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5499
Biowin6 (MITI Non-Linear Model): 0.6562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2462
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): 0.0267 Pa (0.0002 mm Hg)
Log Koa (Koawin est ): 8.907
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000112
Octanol/air (Koa) model: 0.000198
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00405
Mackay model : 0.00892
Octanol/air (Koa) model: 0.0156
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2412 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.085 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00648 (Junge-Pankow, Mackay avg)
0.0156 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1241 L/kg (MCI method)
Log Koc: 3.094 (MCI method)
Koc : 1547 L/kg (Kow method)
Log Koc: 3.189 (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 = 1.025 (BCF = 10.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6349 days (HL = 0.2318 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.967 (BCF = 92.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.967 (BAF = 92.72)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 4.18E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2047 hours (85.31 days)
Half-Life from Model Lake : 2.246E+004 hours (935.8 days)
Removal In Wastewater Treatment:
Total removal: 36.85 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.46 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.8 10.2 1000
Water 23.6 360 1000
Soil 74.6 720 1000
Sediment 1.01 3.24e+003 0
Persistence Time: 491 hr