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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