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CAS Number: 79-83-4
SMILES : CC(C)(CO)C(O)C(=O)NCCC(=O)(O)
CHEM : .beta.-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-
MOL FOR: C9 H17 N1 O5
MOL WT : 219.24
------------------------------ 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) = -1.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 438.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.83 (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): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.721e+005
log Kow used: -1.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.30E-015 atm-m3/mole (4.35E-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: 1.525E-015 atm-m3/mole (1.546E-010 Pa-m3/mole)
VP: 5.14E-009 mm Hg (source: MPBPVP)
WS: 9.72E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.69 (KowWin est)
Log Kaw used: -12.755 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.065
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0595
Biowin2 (Non-Linear Model) : 0.9768
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1329 (weeks )
Biowin4 (Primary Survey Model) : 4.2279 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8560
Biowin6 (MITI Non-Linear Model): 0.8643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1393
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): 6.85E-007 Pa (5.14E-009 mm Hg)
Log Koa (Koawin est ): 11.065
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.38
Octanol/air (Koa) model: 0.0285
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 0.695
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4910 E-12 cm3/molecule-sec
Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.707 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.695 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.02358 L/kg (Kow method)
Log Koc: -1.628 (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) = -2.8849 days (HL = 0.001304 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.69 (estimated)
Volatilization from Water:
Henry LC: 4.3E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.016E+011 hours (8.4E+009 days)
Half-Life from Model Lake : 2.199E+012 hours (9.164E+010 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 5.23e-007 11.4 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr