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CAS Number: 6020-87-7
SMILES : OC(=O)CN(C)C(N)=N
CHEM :
MOL FOR: C4 H9 N3 O2
MOL WT : 131.14
------------------------------ 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) = -3.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 288.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00148 (Modified Grain method)
MP (exp database): 255 dec deg C
Subcooled liquid VP: 0.00357 mm Hg (25 deg C, Mod-Grain method)
: 0.476 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.72 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.33e+004 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 1.67E-014 atm-m3/mole (1.69E-009 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: 1.915E-012 atm-m3/mole (1.941E-007 Pa-m3/mole)
VP: 1.11E-005 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: -3.72 (KowWin est)
Log Kaw used: -12.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7578
Biowin2 (Non-Linear Model) : 0.8569
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2740 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0441 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5530
Biowin6 (MITI Non-Linear Model): 0.5802
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9693
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): 0.476 Pa (0.00357 mm Hg)
Log Koa (Koawin est ): 8.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.3E-006
Octanol/air (Koa) model: 6.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000228
Mackay model : 0.000504
Octanol/air (Koa) model: 0.00545
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.2994 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.347 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000366 (Junge-Pankow, Mackay avg)
0.00545 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.692 L/kg (MCI method)
Log Koc: 0.228 (MCI method)
Koc : 0.01025 L/kg (Kow method)
Log Koc: -1.989 (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) = -2.3676 days (HL = 0.00429 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: -3.72 (estimated)
Volatilization from Water:
Henry LC: 1.67E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.015E+010 hours (1.673E+009 days)
Half-Life from Model Lake : 4.38E+011 hours (1.825E+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 5.89e-007 2.69 1000
Water 32.9 208 1000
Soil 67.1 416 1000
Sediment 0.059 1.87e+003 0
Persistence Time: 394 hr