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CAS Number: 629-08-3
SMILES : C(#N)CCCCCC
CHEM : Heptanenitrile
MOL FOR: C7 H13 N1
MOL WT : 111.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 185.86 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.834 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 111 (Mean VP of Antoine & Grain methods)
BP (exp database): 183 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 623.5
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1245.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-004 atm-m3/mole (1.28E+001 Pa-m3/mole)
Group Method: 1.51E-004 atm-m3/mole (1.53E+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: 1.957E-004 atm-m3/mole (1.983E+001 Pa-m3/mole)
VP: 0.834 mm Hg (source: MPBPVP)
WS: 624 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -2.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.598
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1100
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1694 (weeks )
Biowin4 (Primary Survey Model) : 3.8912 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7005
Biowin6 (MITI Non-Linear Model): 0.8477
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5687
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): 101 Pa (0.759 mm Hg)
Log Koa (Koawin est ): 4.598
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.96E-008
Octanol/air (Koa) model: 9.73E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.07E-006
Mackay model : 2.37E-006
Octanol/air (Koa) model: 7.78E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.4983 E-12 cm3/molecule-sec
Half-Life = 2.378 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.533 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.72E-006 (Junge-Pankow, Mackay avg)
7.78E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.88 L/kg (MCI method)
Log Koc: 1.973 (MCI method)
Koc : 393.5 L/kg (Kow method)
Log Koc: 2.595 (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 v3.00):
Log BCF from regression-based method = 1.191 (BCF = 15.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5578 days (HL = 0.2768 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.256 (BCF = 18.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.256 (BAF = 18.02)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 0.000151 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.165 hours
Half-Life from Model Lake : 144.8 hours (6.032 days)
Removal In Wastewater Treatment:
Total removal: 9.43 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.43 percent
Total to Air: 6.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.89 57.1 1000
Water 25.5 360 1000
Soil 68.5 720 1000
Sediment 0.143 3.24e+003 0
Persistence Time: 369 hr