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CAS Number: 62-57-7
SMILES : O=C(O)C(N)(C)C
CHEM : Alanine, 2-methyl-
MOL FOR: C4 H9 N1 O2
MOL WT : 103.12
------------------------------ 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) = -2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 266.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.14E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.85E-007 (Modified Grain method)
MP (exp database): 335 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 v1.42):
Water Solubility at 25 deg C (mg/L): 1.429e+005
log Kow used: -2.54 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.81e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1942e+005 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 : 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: 4.880E-015 atm-m3/mole (4.945E-010 Pa-m3/mole)
VP: 5.14E-009 mm Hg (source: MPBPVP)
WS: 1.43E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.54 (KowWin est)
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) : 0.7410
Biowin2 (Non-Linear Model) : 0.8284
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1482 (weeks )
Biowin4 (Primary Survey Model) : 3.9744 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6882
Biowin6 (MITI Non-Linear Model): 0.6977
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7068
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 ): 4.552
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00133
Octanol/air (Koa) model: 8.75E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0459
Mackay model : 0.0963
Octanol/air (Koa) model: 7E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.8546 E-12 cm3/molecule-sec
Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.873 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0711 (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 : 1.98 L/kg (MCI method)
Log Koc: 0.297 (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) = -1.6024 days (HL = 0.02498 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.54 (estimated)
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 0.0725 11.7 1000
Water 37.1 360 1000
Soil 62.8 720 1000
Sediment 0.0709 3.24e+003 0
Persistence Time: 575 hr