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CAS Num: 000072-18-4

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

CHEM : L-Valine

MOL FOR: C5 H11 N1 O2

MOL WT : 117.15

------------------------------ 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) = -2.08

Log Kow (Exper. database match) = -2.26

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 396.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 252.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.14E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.22E-006 (Modified Grain method)

MP (exp database): >295 dec deg C

Subcooled liquid VP: 1.01E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00135 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.446e+004

log Kow used: -2.26 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5.85e+004 mg/L (25 deg C)

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

Water Sol (Exper. database match) = 7.44e+004 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 82597 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 : 2.63E-009 atm-m3/mole (2.67E-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: 1.892E-014 atm-m3/mole (1.917E-009 Pa-m3/mole)

VP: 9.14E-009 mm Hg (source: MPBPVP)

WS: 7.45E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.26 (exp database)

Log Kaw used: -6.969 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.709

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9183

Biowin2 (Non-Linear Model) : 0.9568

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3293 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1076 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4775

Biowin6 (MITI Non-Linear Model): 0.4584

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7093

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00135 Pa (1.01E-005 mm Hg)

Log Koa (Koawin est ): 4.709

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

Mackay model : 0.00223

Octanol/air (Koa) model: 1.26E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0745

Mackay model : 0.151

Octanol/air (Koa) model: 1E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.8845 E-12 cm3/molecule-sec

Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.139 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.113 (Junge-Pankow, Mackay avg)

1E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.117 L/kg (MCI method)

Log Koc: 0.615 (MCI method)

Koc : 0.07654 L/kg (Kow method)

Log Koc: -1.116 (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) = -1.6373 days (HL = 0.02305 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)

log Kow used: -2.26 (expkow database)

Volatilization from Water:

Henry LC: 2.63E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.41E+005 hours (1.004E+004 days)

Half-Life from Model Lake : 2.629E+006 hours (1.095E+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 0.122 6.28 1000

Water 32 208 1000

Soil 67.8 416 1000

Sediment 0.0604 1.87e+003 0

Persistence Time: 375 hr

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