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CAS Number: 109-77-3
SMILES : C(#N)CC(#N)
CHEM : Propanedinitrile
MOL FOR: C3 H2 N2
MOL WT : 66.06
------------------------------ 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) = -0.60
Log Kow (Exper. database match) = -0.60
Exper. Ref: TANII,H & HASHIMOTO,K (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 186.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.114 (Modified Grain method)
VP (Pa, 25 deg C) : 15.2 (Modified Grain method)
MP (exp database): 32 deg C
BP (exp database): 218.5 deg C
VP (exp database): 2.00E-01 mm Hg (2.67E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.235 mm Hg (25 deg C, exp database VP )
: 31.3 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.412e+005
log Kow used: -0.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.33e+005 mg/L (25 deg C)
Exper. Ref: KIRK-OTHMER; 4th ed, 15:941 (1995)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Nitriles, Polyaliphatic
Malonitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-008 atm-m3/mole (1.28E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.31E-07 atm-m3/mole (1.33E-002 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: 4.108E-008 atm-m3/mole (4.163E-003 Pa-m3/mole)
VP: 0.114 mm Hg (source: MPBPVP)
WS: 2.41E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.60 (exp database)
Log Kaw used: -5.271 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.671
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3301
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8884 (weeks )
Biowin4 (Primary Survey Model) : 3.6220 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7083
Biowin6 (MITI Non-Linear Model): 0.8199
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8621
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): 31.3 Pa (0.235 mm Hg)
Log Koa (Koawin est ): 4.671
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-008
Octanol/air (Koa) model: 1.15E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.46E-006
Mackay model : 7.66E-006
Octanol/air (Koa) model: 9.21E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0337 E-12 cm3/molecule-sec
Half-Life = 317.225 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.56E-006 (Junge-Pankow, Mackay avg)
9.21E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.334 L/kg (MCI method)
Log Koc: 0.523 (MCI method)
Koc : 23.85 L/kg (Kow method)
Log Koc: 1.378 (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) = -1.5583 days (HL = 0.02765 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9071)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9071)
log Kow used: -0.60 (expkow database)
Volatilization from Water:
Henry LC: 1.31E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3633 hours (151.4 days)
Half-Life from Model Lake : 3.971E+004 hours (1654 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 2.27 7.61e+003 1000
Water 37.1 360 1000
Soil 60.6 720 1000
Sediment 0.073 3.24e+003 0
Persistence Time: 527 hr