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CAS Number: 110-59-8
SMILES : C(#N)CCCC
CHEM : Pentanenitrile
MOL FOR: C5 H9 N1
MOL WT : 83.13
------------------------------ 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) = 1.33
Log Kow (Exper. database match) = 1.12
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 142.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -46.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.99 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 799 (Mean VP of Antoine & Grain methods)
MP (exp database): -96.2 deg C
BP (exp database): 141.3 deg C
VP (exp database): 7.30E+00 mm Hg (9.73E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7746
log Kow used: 1.12 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11041 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.15E-005 atm-m3/mole (7.24E+000 Pa-m3/mole)
Group Method: 7.56E-005 atm-m3/mole (7.66E+000 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: 8.459E-005 atm-m3/mole (8.571E+000 Pa-m3/mole)
VP: 5.99 mm Hg (source: MPBPVP)
WS: 7.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.12 (exp database)
Log Kaw used: -2.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.654
Log Koa (experimental database): 3.600
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1234
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2314 (weeks )
Biowin4 (Primary Survey Model) : 3.9317 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6851
Biowin6 (MITI Non-Linear Model): 0.8412
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5168
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): 973 Pa (7.3 mm Hg)
Log Koa (Exp database): 3.600
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.08E-009
Octanol/air (Koa) model: 9.77E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-007
Mackay model : 2.47E-007
Octanol/air (Koa) model: 7.82E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.6722 E-12 cm3/molecule-sec
Half-Life = 6.396 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 76.755 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.79E-007 (Junge-Pankow, Mackay avg)
7.82E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.27 L/kg (MCI method)
Log Koc: 1.451 (MCI method)
Koc : 86.45 L/kg (Kow method)
Log Koc: 1.937 (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 = 0.406 (BCF = 2.547 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9000 days (HL = 0.1259 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.311 (BCF = 2.044)
Log BAF Arnot-Gobas method (upper trophic) = 0.311 (BAF = 2.044)
log Kow used: 1.12 (expkow database)
Volatilization from Water:
Henry LC: 7.56E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.991 hours
Half-Life from Model Lake : 163.6 hours (6.818 days)
Removal In Wastewater Treatment:
Total removal: 5.65 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 3.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.94 154 1000
Water 31.8 360 1000
Soil 59.2 720 1000
Sediment 0.0957 3.24e+003 0
Persistence Time: 357 hr