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CAS Number: 84812-94-2

SMILES : CCCCCCCCCCCNC(C)C(=O)O

CHEM : -Alanine, N-coco alkyl derivs.

MOL FOR: C14 H29 N1 O2

MOL WT : 243.39

------------------------------ 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) = 2.39

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

Boiling Pt (deg C): 498.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 306.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)

Subcooled liquid VP: 2.94E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.91E-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): 2.006

log Kow used: 2.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.6556 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 5.57E-008 atm-m3/mole (5.64E-003 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: 3.273E-012 atm-m3/mole (3.316E-007 Pa-m3/mole)

VP: 2.05E-011 mm Hg (source: MPBPVP)

WS: 2.01 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.39 (KowWin est)

Log Kaw used: -5.643 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.033

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9666

Biowin2 (Non-Linear Model) : 0.9589

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3487 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1945 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6468

Biowin6 (MITI Non-Linear Model): 0.6418

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8173

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): 3.92E-006 Pa (2.94E-008 mm Hg)

Log Koa (Koawin est ): 8.033

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

Mackay model : 0.765

Octanol/air (Koa) model: 2.65E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.965

Mackay model : 0.984

Octanol/air (Koa) model: 0.00211

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 100.5233 E-12 cm3/molecule-sec

Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.277 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.975 (Junge-Pankow, Mackay avg)

0.00211 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 651.8 L/kg (MCI method)

Log Koc: 2.814 (MCI method)

Koc : 27.17 L/kg (Kow method)

Log Koc: 1.434 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0657 days (HL = 0.8596 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.390 (BCF = 24.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.390 (BAF = 24.56)

log Kow used: 2.39 (estimated)

Volatilization from Water:

Henry LC: 5.57E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.64E+004 hours (683.3 days)

Half-Life from Model Lake : 1.79E+005 hours (7460 days)

Removal In Wastewater Treatment:

Total removal: 2.82 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.72 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 0.362 2.55 1000

Water 26.5 208 1000

Soil 72.7 416 1000

Sediment 0.467 1.87e+003 0

Persistence Time: 296 hr

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