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CAS Num: 001643-20-5
SMILES : O=N(CCCCCCCCCCCC)(C)C
CHEM : 1-Dodecanamine, N,N-dimethyl-, N-oxide
MOL FOR: C14 H31 N1 O1
MOL WT : 229.41
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 426.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.1E-005 (Modified Grain method)
MP (exp database): 132-133 deg C
Subcooled liquid VP: 1.86E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000248 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.132
log Kow used: 4.67 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9e+005 mg/L (25 deg C)
Exper. Ref: BROWN,SL ET AL. (1975C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.054803 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.61E-011 atm-m3/mole (6.70E-006 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: 1.513E-008 atm-m3/mole (1.533E-003 Pa-m3/mole)
VP: 1.57E-007 mm Hg (source: MPBPVP)
WS: 3.13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.67 (KowWin est)
Log Kaw used: -8.568 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.238
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7468
Biowin2 (Non-Linear Model) : 0.8313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9905 (weeks )
Biowin4 (Primary Survey Model) : 3.7858 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5652
Biowin6 (MITI Non-Linear Model): 0.7192
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1278
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): 0.000248 Pa (1.86E-006 mm Hg)
Log Koa (Koawin est ): 13.238
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0121
Octanol/air (Koa) model: 4.25
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.304
Mackay model : 0.492
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.2472 E-12 cm3/molecule-sec
Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.711 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.398 (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 : 7998 L/kg (MCI method)
Log Koc: 3.903 (MCI method)
Koc : 2772 L/kg (Kow method)
Log Koc: 3.443 (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 v3.00):
Log BCF from regression-based method = 1.376 (BCF = 23.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3464 days (HL = 2.22 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 772)
Log BAF Arnot-Gobas method (upper trophic) = 2.893 (BAF = 781.1)
log Kow used: 4.67 (estimated)
Volatilization from Water:
Henry LC: 6.61E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.342E+007 hours (5.59E+005 days)
Half-Life from Model Lake : 1.464E+008 hours (6.098E+006 days)
Removal In Wastewater Treatment:
Total removal: 64.58 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.99 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 0.00136 9.42 1000
Water 15.2 360 1000
Soil 81.1 720 1000
Sediment 3.66 3.24e+003 0
Persistence Time: 809 hr