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CAS Num: 000107-95-9

SMILES : O=C(O)CCN

CHEM : -Alanine

MOL FOR: C3 H7 N1 O2

MOL WT : 89.09

------------------------------ 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) = -4.09

Log Kow (Exper. database match) = -3.05

Exper. Ref: TSAI,RS ET AL. (1991)

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

Boiling Pt (deg C): 387.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 256.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.41E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.21E-005 (Modified Grain method)

MP (exp database): 200 dec deg C

Subcooled liquid VP: 1.69E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00225 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4.285e+005

log Kow used: -3.05 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5.45e+005 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 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 : 7.48E-011 atm-m3/mole (7.58E-006 Pa-m3/mole)

Group Method: 8.48E-012 atm-m3/mole (8.59E-007 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 6.593E-014 atm-m3/mole (6.680E-009 Pa-m3/mole)

VP: 2.41E-007 mm Hg (source: MPBPVP)

WS: 4.29E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.05 (exp database)

Log Kaw used: -8.515 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.465

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9317

Biowin2 (Non-Linear Model) : 0.9706

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3913 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1480 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7604

Biowin6 (MITI Non-Linear Model): 0.8406

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2521

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): 0.00225 Pa (1.69E-005 mm Hg)

Log Koa (Koawin est ): 5.465

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

Mackay model : 0.00133

Octanol/air (Koa) model: 7.16E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0459

Mackay model : 0.0963

Octanol/air (Koa) model: 5.73E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.0656 E-12 cm3/molecule-sec

Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.882 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0711 (Junge-Pankow, Mackay avg)

5.73E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.608 L/kg (MCI method)

Log Koc: 0.206 (MCI method)

Koc : 0.02798 L/kg (Kow method)

Log Koc: -1.553 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8675 days (HL = 0.01357 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -3.05 (expkow database)

Volatilization from Water:

Henry LC: 8.48E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.517E+007 hours (2.715E+006 days)

Half-Life from Model Lake : 7.109E+008 hours (2.962E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.0003 7.76 1000

Water 32.9 208 1000

Soil 67 416 1000

Sediment 0.059 1.87e+003 0

Persistence Time: 393 hr

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