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CAS Number: 78-67-1
SMILES : C(#N)C(N=NC(C(#N))(C)C)(C)C
CHEM : Propanenitrile, 2,2 -azobis[2-methyl-
MOL FOR: C8 H12 N4
MOL WT : 164.21
------------------------------ 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) = 2.87
Log Kow (Exper. database match) = 1.10
Exper. Ref: Revised OECD HPV Form 1 (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0014 (Modified Grain method)
VP (Pa, 25 deg C) : 0.187 (Modified Grain method)
MP (exp database): 101.5 deg C
VP (exp database): 6.70E-03 mm Hg (8.93E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0383 mm Hg (25 deg C, exp database VP )
: 5.1 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1512
log Kow used: 1.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 350 mg/L (25 deg C)
Exper. Ref: Revised OECD HPV Form 1 (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2653.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Nitriles, Polyaliphatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-010 atm-m3/mole (1.26E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.14E-06 atm-m3/mole (4.19E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.001E-007 atm-m3/mole (2.027E-002 Pa-m3/mole)
VP: 0.0014 mm Hg (source: MPBPVP)
WS: 1.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (exp database)
Log Kaw used: -3.771 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6737
Biowin2 (Non-Linear Model) : 0.1543
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9469 (months )
Biowin4 (Primary Survey Model) : 3.1207 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4579
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1507
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): 5.11 Pa (0.0383 mm Hg)
Log Koa (Koawin est ): 4.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.87E-007
Octanol/air (Koa) model: 1.82E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.12E-005
Mackay model : 4.7E-005
Octanol/air (Koa) model: 1.46E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6691 E-12 cm3/molecule-sec
Half-Life = 15.985 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.41E-005 (Junge-Pankow, Mackay avg)
1.46E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.81 L/kg (MCI method)
Log Koc: 1.395 (MCI method)
Koc : 560.9 L/kg (Kow method)
Log Koc: 2.749 (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 = 0.393 (BCF = 2.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9281 days (HL = 0.118 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.297 (BCF = 1.98)
Log BAF Arnot-Gobas method (upper trophic) = 0.297 (BAF = 1.98)
log Kow used: 1.10 (expkow database)
Volatilization from Water:
Henry LC: 4.14E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 182.5 hours (7.605 days)
Half-Life from Model Lake : 2099 hours (87.45 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.13 384 1000
Water 35.2 1.44e+003 1000
Soil 61.6 2.88e+003 1000
Sediment 0.111 1.3e+004 0
Persistence Time: 962 hr