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CAS Number: 1492-24-6

SMILES : O=C(O)C(N)CC

CHEM : Butanoic acid, 2-amino-, (S)-

MOL FOR: C4 H9 N1 O2

MOL WT : 103.12

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = -2.50

Log Kow (Exper. database match) = -2.54

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

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

Boiling Pt (deg C): 391.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 254.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.63E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.28E-006 (Modified Grain method)

MP (exp database): 305 dec deg C

Subcooled liquid VP: 1.31E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00174 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.438e+005

log Kow used: -2.54 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.11e+005 mg/L (25 deg C)

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

Water Sol (Exper. database match) = 2e+005 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.494e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 1.98E-009 atm-m3/mole (2.01E-004 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: 9.087E-015 atm-m3/mole (9.207E-010 Pa-m3/mole)

VP: 9.63E-009 mm Hg (source: MPBPVP)

WS: 1.44E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.54 (exp database)

Log Kaw used: -7.092 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.552

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9250

Biowin2 (Non-Linear Model) : 0.9643

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3603 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1278 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6190

Biowin6 (MITI Non-Linear Model): 0.6787

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9807

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): 0.00175 Pa (1.31E-005 mm Hg)

Log Koa (Koawin est ): 4.552

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

Mackay model : 0.00172

Octanol/air (Koa) model: 8.75E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0584

Mackay model : 0.121

Octanol/air (Koa) model: 7E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.4798 E-12 cm3/molecule-sec

Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.251 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0896 (Junge-Pankow, Mackay avg)

7E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.632 L/kg (MCI method)

Log Koc: 0.420 (MCI method)

Koc : 0.05358 L/kg (Kow method)

Log Koc: -1.271 (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) = -1.7171 days (HL = 0.01918 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.54 (expkow database)

Volatilization from Water:

Henry LC: 1.98E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.003E+005 hours (1.251E+004 days)

Half-Life from Model Lake : 3.276E+006 hours (1.365E+005 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 0.0933 6.5 1000

Water 32.8 208 1000

Soil 67 416 1000

Sediment 0.0601 1.87e+003 0

Persistence Time: 378 hr

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