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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

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