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CAS Number: 26635-75-6

SMILES : O=C(NCCOCCO)CCCCCCCCCCC

CHEM :

MOL FOR: C16 H33 N1 O3

MOL WT : 287.45

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.97

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 439.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 173.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.6E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 4.8E-008 (Modified Grain method)

Subcooled liquid VP: 1.23E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.64E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 42.5

log Kow used: 2.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 433.67 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.15E-013 atm-m3/mole (3.19E-008 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: 3.204E-012 atm-m3/mole (3.246E-007 Pa-m3/mole)

VP: 3.6E-010 mm Hg (source: MPBPVP)

WS: 42.5 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.97 (KowWin est)

Log Kaw used: -10.890 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.860

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7406

Biowin2 (Non-Linear Model) : 0.7596

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9594 (weeks )

Biowin4 (Primary Survey Model) : 4.0272 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8385

Biowin6 (MITI Non-Linear Model): 0.8852

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1103

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): 1.64E-006 Pa (1.23E-008 mm Hg)

Log Koa (Koawin est ): 13.860

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.83

Octanol/air (Koa) model: 17.8

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.985

Mackay model : 0.993

Octanol/air (Koa) model: 0.999

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.6288 E-12 cm3/molecule-sec

Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.393 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.989 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 191.8 L/kg (MCI method)

Log Koc: 2.283 (MCI method)

Koc : 109.7 L/kg (Kow method)

Log Koc: 2.040 (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 = 1.624 (BCF = 42.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4245 days (HL = 0.03762 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.132 (BCF = 13.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.132 (BAF = 13.56)

log Kow used: 2.97 (estimated)

Volatilization from Water:

Henry LC: 3.15E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.151E+009 hours (1.313E+008 days)

Half-Life from Model Lake : 3.438E+010 hours (1.432E+009 days)

Removal In Wastewater Treatment:

Total removal: 5.44 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.32 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 0.000487 4.79 1000

Water 17.9 360 1000

Soil 82 720 1000

Sediment 0.165 3.24e+003 0

Persistence Time: 762 hr

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