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CAS Number: 1860-87-3
SMILES : C(C(C(=O)O)O)(C(=O)O)N
CHEM : 2-amino-3-hydroxybutanedioic acid
MOL FOR: C4 H7 N1 O5
MOL WT : 149.10
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -4.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 380.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.67E-007 (Modified Grain method)
Subcooled liquid VP: 6.9E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.2E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.25 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.22e+004 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
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 : 1.73E-015 atm-m3/mole (1.75E-010 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: 3.924E-016 atm-m3/mole (3.976E-011 Pa-m3/mole)
VP: 2E-009 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.25 (KowWin est)
Log Kaw used: -13.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.900
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1345
Biowin2 (Non-Linear Model) : 0.9879
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7833 (days )
Biowin4 (Primary Survey Model) : 4.5765 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7240
Biowin6 (MITI Non-Linear Model): 0.7331
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1880
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): 9.2E-005 Pa (6.9E-007 mm Hg)
Log Koa (Koawin est ): 8.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0326
Octanol/air (Koa) model: 0.000195
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.541
Mackay model : 0.723
Octanol/air (Koa) model: 0.0154
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.0875 E-12 cm3/molecule-sec
Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.847 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.632 (Junge-Pankow, Mackay avg)
0.0154 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.002353 L/kg (Kow method)
Log Koc: -2.628 (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) = -2.5025 days (HL = 0.003144 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: -4.25 (estimated)
Volatilization from Water:
Henry LC: 1.73E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.132E+011 hours (1.722E+010 days)
Half-Life from Model Lake : 4.508E+012 hours (1.878E+011 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 6.24e-007 5.69 1000
Water 26.4 55.9 1000
Soil 73.6 112 1000
Sediment 0.0344 503 0
Persistence Time: 124 hr