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CAS Number: 3893-23-0
SMILES : C1(C(c2ccccc2)C(#N))CCCCC1
CHEM :
MOL FOR: C14 H17 N1
MOL WT : 199.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000239 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0319 (Modified Grain method)
Subcooled liquid VP: 0.000585 mm Hg (25 deg C, Mod-Grain method)
: 0.078 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.63
log Kow used: 4.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.581 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.95E-006 atm-m3/mole (6.03E-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: 1.113E-005 atm-m3/mole (1.128E+000 Pa-m3/mole)
VP: 0.000239 mm Hg (source: MPBPVP)
WS: 5.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (KowWin est)
Log Kaw used: -3.614 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0878
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6984 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4999 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3333
Biowin6 (MITI Non-Linear Model): 0.2540
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0496
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): 0.078 Pa (0.000585 mm Hg)
Log Koa (Koawin est ): 7.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85E-005
Octanol/air (Koa) model: 1.79E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00139
Mackay model : 0.00307
Octanol/air (Koa) model: 0.00143
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.7546 E-12 cm3/molecule-sec
Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.147 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00223 (Junge-Pankow, Mackay avg)
0.00143 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6274 L/kg (MCI method)
Log Koc: 3.798 (MCI method)
Koc : 4657 L/kg (Kow method)
Log Koc: 3.668 (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 = 2.471 (BCF = 295.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2560 days (HL = 0.5547 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.320 (BCF = 208.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.320 (BAF = 208.8)
log Kow used: 4.25 (estimated)
Volatilization from Water:
Henry LC: 5.95E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 140.4 hours (5.848 days)
Half-Life from Model Lake : 1650 hours (68.73 days)
Removal In Wastewater Treatment:
Total removal: 42.72 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.12 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.574 16.3 1000
Water 16.1 900 1000
Soil 77.4 1.8e+003 1000
Sediment 5.86 8.1e+003 0
Persistence Time: 1.12e+003 hr