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CAS Num: 003130-87-8
SMILES : O=C(O)C(N)CC(=O)N
CHEM : DL-Asparagine
MOL FOR: C4 H8 N2 O3
MOL WT : 132.12
------------------------------ 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) = -4.99
Log Kow (Exper. database match) = -3.82
Exper. Ref: CHMELIK,J ET AL. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 376.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 278.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.7E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.26E-005 (Modified Grain method)
MP (exp database): 234-235 deg C
Subcooled liquid VP: 3.03E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00404 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.877e+004
log Kow used: -3.82 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.94e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1.76e+004 mg/L (20 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
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-016 atm-m3/mole (2.30E-011 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: 4.297E-013 atm-m3/mole (4.354E-008 Pa-m3/mole)
VP: 1.7E-007 mm Hg (source: MPBPVP)
WS: 6.88E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.82 (exp database)
Log Kaw used: -14.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1213
Biowin2 (Non-Linear Model) : 0.9962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2420 (weeks )
Biowin4 (Primary Survey Model) : 4.2914 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6589
Biowin6 (MITI Non-Linear Model): 0.6851
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4924
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): 0.00404 Pa (3.03E-005 mm Hg)
Log Koa (Koawin est ): 10.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000743
Octanol/air (Koa) model: 0.004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0261
Mackay model : 0.0561
Octanol/air (Koa) model: 0.242
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.1545 E-12 cm3/molecule-sec
Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.664 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0411 (Junge-Pankow, Mackay avg)
0.242 (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 : 0.0104 L/kg (Kow method)
Log Koc: -1.983 (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) = -3.0251 days (HL = 0.0009438 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: -3.82 (expkow database)
Volatilization from Water:
Henry LC: 2.27E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.965E+012 hours (1.235E+011 days)
Half-Life from Model Lake : 3.234E+013 hours (1.348E+012 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 5.36e-009 3.33 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr