SMILES : O=C(N(CC)CC)CCCCCCC
CHEM : Octanamide, N,N-diethyl-
CAS NUM: 000996-97-4
MOL FOR: C12 H25 N1 O1
MOL WT : 199.34
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 289.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00157 (Modified Grain method)
Subcooled liquid VP: 0.00337 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 50.51
log Kow used: 3.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 102.46 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.20E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.153E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (KowWin est)
Log Kaw used: -4.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9712
Biowin2 (Non-Linear Model) : 0.9911
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0028 (weeks )
Biowin4 (Primary Survey Model) : 4.0346 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6423
Biowin6 (MITI Non-Linear Model): 0.7597
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0803
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): 0.449 Pa (0.00337 mm Hg)
Log Koa (Koawin est ): 8.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.68E-006
Octanol/air (Koa) model: 3.18E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000241
Mackay model : 0.000534
Octanol/air (Koa) model: 0.00254
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.8906 E-12 cm3/molecule-sec
Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000387 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1434
Log Koc: 3.157
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.952 (BCF = 89.48)
log Kow used: 3.44 (estimated)
Volatilization from Water:
Henry LC: 5.2E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2389 hours (99.53 days)
Half-Life from Model Lake : 1.748E+004 hours (728.2 days)
Removal In Wastewater Treatment:
Total removal: 11.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.56 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.65 7.57 1000
Water 24 360 1000
Soil 74.4 720 1000
Sediment 0.945 3.24e+003 0
Persistence Time: 481 hr