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CAS Num: 000628-73-9
SMILES : C(#N)CCCCC
CHEM : Hexanenitrile
MOL FOR: C6 H11 N1
MOL WT : 97.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.82
Log Kow (Exper. database match) = 1.66
Exper. Ref: TANII,H & HASHIMOTO,K (1984)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 164.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 283 (Mean VP of Antoine & Grain methods)
MP (exp database): -80.3 deg C
BP (exp database): 163.6 deg C
VP (exp database): 2.85E+00 mm Hg (3.80E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2475
log Kow used: 1.66 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3747.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.49E-005 atm-m3/mole (9.62E+000 Pa-m3/mole)
Group Method: 1.07E-004 atm-m3/mole (1.08E+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: 1.095E-004 atm-m3/mole (1.110E+001 Pa-m3/mole)
VP: 2.12 mm Hg (source: MPBPVP)
WS: 2.48E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (exp database)
Log Kaw used: -2.411 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.071
Log Koa (experimental database): 4.080
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1167
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2004 (weeks )
Biowin4 (Primary Survey Model) : 3.9114 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6928
Biowin6 (MITI Non-Linear Model): 0.8445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5427
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): 380 Pa (2.85 mm Hg)
Log Koa (Exp database): 4.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E-009
Octanol/air (Koa) model: 2.95E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.85E-007
Mackay model : 6.32E-007
Octanol/air (Koa) model: 2.36E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.0853 E-12 cm3/molecule-sec
Half-Life = 3.467 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 41.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.58E-007 (Junge-Pankow, Mackay avg)
2.36E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.51 L/kg (MCI method)
Log Koc: 1.712 (MCI method)
Koc : 172 L/kg (Kow method)
Log Koc: 2.235 (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 = 0.762 (BCF = 5.785 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7458 days (HL = 0.1795 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.695 (BCF = 4.957)
Log BAF Arnot-Gobas method (upper trophic) = 0.695 (BAF = 4.957)
log Kow used: 1.66 (expkow database)
Volatilization from Water:
Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.399 hours
Half-Life from Model Lake : 152.5 hours (6.353 days)
Removal In Wastewater Treatment:
Total removal: 7.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 5.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.17 83.2 1000
Water 28.5 360 1000
Soil 64.2 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 361 hr