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CAS Number: 64317-66-4
SMILES : CC(C)CCCCCCCCCCCCNC(=O)C
CHEM :
MOL FOR: C17 H35 N1 O1
MOL WT : 269.47
------------------------------ 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) = 6.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 388.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000155 (Modified Grain method)
Subcooled liquid VP: 1.55E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00207 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1123
log Kow used: 6.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.43277 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-006 atm-m3/mole (1.31E-001 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: 3.662E-006 atm-m3/mole (3.711E-001 Pa-m3/mole)
VP: 1.16E-006 mm Hg (source: MPBPVP)
WS: 0.112 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.11 (KowWin est)
Log Kaw used: -4.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8294
Biowin2 (Non-Linear Model) : 0.8669
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5495 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6644 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5806
Biowin6 (MITI Non-Linear Model): 0.6780
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1755
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): 0.00207 Pa (1.55E-005 mm Hg)
Log Koa (Koawin est ): 10.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00145
Octanol/air (Koa) model: 0.00596
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0498
Mackay model : 0.104
Octanol/air (Koa) model: 0.323
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.5765 E-12 cm3/molecule-sec
Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.492 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0769 (Junge-Pankow, Mackay avg)
0.323 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.308E+004 L/kg (MCI method)
Log Koc: 4.117 (MCI method)
Koc : 1.902E+004 L/kg (Kow method)
Log Koc: 4.279 (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 = 2.321 (BCF = 209.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1124 days (HL = 0.7719 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.410 (BCF = 257)
Log BAF Arnot-Gobas method (upper trophic) = 2.427 (BAF = 267.2)
log Kow used: 6.11 (estimated)
Volatilization from Water:
Henry LC: 1.3E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 741 hours (30.87 days)
Half-Life from Model Lake : 8221 hours (342.5 days)
Removal In Wastewater Treatment:
Total removal: 92.57 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.80 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 0.304 8.98 1000
Water 15 900 1000
Soil 74 1.8e+003 1000
Sediment 10.7 8.1e+003 0
Persistence Time: 1.21e+003 hr