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CAS Number: 34604-60-9
SMILES : c1c(ncc(n1)O)C(=O)O
CHEM :
MOL FOR: C5 H4 N2 O3
MOL WT : 140.10
------------------------------ 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) = 0.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.08E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00544 (Modified Grain method)
Subcooled liquid VP: 0.000336 mm Hg (25 deg C, Mod-Grain method)
: 0.0448 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.99e+004
log Kow used: 0.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5773 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.11E-015 atm-m3/mole (6.19E-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: 1.076E-010 atm-m3/mole (1.090E-005 Pa-m3/mole)
VP: 4.08E-005 mm Hg (source: MPBPVP)
WS: 6.99E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.09 (KowWin est)
Log Kaw used: -12.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.692
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9735
Biowin2 (Non-Linear Model) : 0.9873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0338 (weeks )
Biowin4 (Primary Survey Model) : 3.6930 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7530
Biowin6 (MITI Non-Linear Model): 0.8395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9915
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): 0.0448 Pa (0.000336 mm Hg)
Log Koa (Koawin est ): 12.692
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.7E-005
Octanol/air (Koa) model: 1.21
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00241
Mackay model : 0.00533
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.1156 E-12 cm3/molecule-sec
Half-Life = 5.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 60.669 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00387 (Junge-Pankow, Mackay avg)
0.99 (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 : 5.899 L/kg (Kow method)
Log Koc: 0.771 (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) = -1.8082 days (HL = 0.01555 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9433)
Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9433)
log Kow used: 0.09 (estimated)
Volatilization from Water:
Henry LC: 6.11E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.134E+011 hours (4.726E+009 days)
Half-Life from Model Lake : 1.237E+012 hours (5.155E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.31e-007 121 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr