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CAS Number: 16568-02-8
SMILES : CC=NN(C)C=O
CHEM : Gyromitrin
MOL FOR: C4 H8 N2 O1
MOL WT : 100.12
------------------------------ 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) = -0.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 171.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 190 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.608e+005
log Kow used: -0.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-007 atm-m3/mole (1.21E-002 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: 5.221E-007 atm-m3/mole (5.290E-002 Pa-m3/mole)
VP: 1.43 mm Hg (source: MPBPVP)
WS: 3.61E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.57 (KowWin est)
Log Kaw used: -5.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.743
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6999
Biowin2 (Non-Linear Model) : 0.8302
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9779 (weeks )
Biowin4 (Primary Survey Model) : 3.7033 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3644
Biowin6 (MITI Non-Linear Model): 0.3952
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5111
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): 173 Pa (1.3 mm Hg)
Log Koa (Koawin est ): 4.743
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-008
Octanol/air (Koa) model: 1.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.25E-007
Mackay model : 1.38E-006
Octanol/air (Koa) model: 1.09E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.3721 E-12 cm3/molecule-sec
Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.986 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1E-006 (Junge-Pankow, Mackay avg)
1.09E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.213 L/kg (MCI method)
Log Koc: 0.507 (MCI method)
Koc : 2.284 L/kg (Kow method)
Log Koc: 0.359 (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) = -1.6710 days (HL = 0.02133 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9061)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9061)
log Kow used: -0.57 (estimated)
Volatilization from Water:
Henry LC: 1.19E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4924 hours (205.2 days)
Half-Life from Model Lake : 5.38E+004 hours (2242 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 14 1000
Water 41 360 1000
Soil 57.9 720 1000
Sediment 0.0806 3.24e+003 0
Persistence Time: 422 hr