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CAS Number: 90648-73-0
SMILES : c1cc(c(cc1N)N(=O)(=O))NCCCO
CHEM :
MOL FOR: C9 H13 N3 O3
MOL WT : 211.22
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 384.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.72E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.63E-006 (Modified Grain method)
Subcooled liquid VP: 5.18E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.91E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.342e+004
log Kow used: 0.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12642 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.22E-015 atm-m3/mole (8.33E-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: 2.262E-013 atm-m3/mole (2.292E-008 Pa-m3/mole)
VP: 2.72E-008 mm Hg (source: MPBPVP)
WS: 3.34E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.07 (KowWin est)
Log Kaw used: -12.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0332
Biowin2 (Non-Linear Model) : 0.0055
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4529 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3473 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0852
Biowin6 (MITI Non-Linear Model): 0.0031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0092
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.91E-005 Pa (5.18E-007 mm Hg)
Log Koa (Koawin est ): 12.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0434
Octanol/air (Koa) model: 0.859
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.611
Mackay model : 0.777
Octanol/air (Koa) model: 0.986
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.6679 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.053 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.694 (Junge-Pankow, Mackay avg)
0.986 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.24 L/kg (MCI method)
Log Koc: 1.261 (MCI method)
Koc : 5.087 L/kg (Kow method)
Log Koc: 0.706 (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) = -2.2748 days (HL = 0.005312 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9156)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9156)
log Kow used: 0.07 (estimated)
Volatilization from Water:
Henry LC: 8.22E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.035E+011 hours (4.313E+009 days)
Half-Life from Model Lake : 1.129E+012 hours (4.705E+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 2.59e-007 8.11 1000
Water 30 900 1000
Soil 70 1.8e+003 1000
Sediment 0.0832 8.1e+003 0
Persistence Time: 1.25e+003 hr