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CAS Number: 3508-98-3
SMILES : CCCCC(C(#N))c1ccccc1
CHEM : 2-phenylhexanenitrile
MOL FOR: C12 H15 N1
MOL WT : 173.26
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0027 (Modified Grain method)
VP (Pa, 25 deg C) : 0.359 (Modified Grain method)
Subcooled liquid VP: 0.00378 mm Hg (25 deg C, Mod-Grain method)
: 0.504 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 36.25
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.129 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.66E-006 atm-m3/mole (7.76E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.698E-005 atm-m3/mole (1.721E+000 Pa-m3/mole)
VP: 0.0027 mm Hg (source: MPBPVP)
WS: 36.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -3.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.954
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2086
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0543 (weeks )
Biowin4 (Primary Survey Model) : 3.8065 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4483
Biowin6 (MITI Non-Linear Model): 0.4822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2909
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): 0.504 Pa (0.00378 mm Hg)
Log Koa (Koawin est ): 6.954
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.95E-006
Octanol/air (Koa) model: 2.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000215
Mackay model : 0.000476
Octanol/air (Koa) model: 0.000177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2215 E-12 cm3/molecule-sec
Half-Life = 1.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.919 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000345 (Junge-Pankow, Mackay avg)
0.000177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1812 L/kg (MCI method)
Log Koc: 3.258 (MCI method)
Koc : 1681 L/kg (Kow method)
Log Koc: 3.226 (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 = 1.945 (BCF = 88.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5760 days (HL = 0.2655 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.910 (BCF = 81.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.910 (BAF = 81.27)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 7.66E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 102 hours (4.248 days)
Half-Life from Model Lake : 1223 hours (50.94 days)
Removal In Wastewater Treatment:
Total removal: 12.30 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.74 percent
Total to Air: 0.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.01 27.8 1000
Water 23.7 360 1000
Soil 72.9 720 1000
Sediment 1.42 3.24e+003 0
Persistence Time: 476 hr