SMILES : C(#N)CC(C)CCc1ccccc1
CHEM : Benzenepentanenitrile, -methyl-
CAS NUM: 054089-83-7
MOL FOR: C12 H15 N1
MOL WT : 173.26
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
Subcooled liquid VP: 0.00378 mm Hg (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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.66E-006 atm-m3/mole
Group Method: 2.68E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.698E-005 atm-m3/mole
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) : 1.1548
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6811 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4689 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3023
Biowin6 (MITI Non-Linear Model): 0.2714
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2619
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 = 8.0788 E-12 cm3/molecule-sec
Half-Life = 1.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.887 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1839
Log Koc: 3.265
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.959 (BCF = 90.98)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 2.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 435.2 hours (18.13 days)
Half-Life from Model Lake : 3262 hours (135.9 days)
Removal In Wastewater Treatment:
Total removal: 12.07 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.76 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.946 31.8 1000
Water 17.8 900 1000
Soil 80.1 1.8e+003 1000
Sediment 1.15 8.1e+003 0
Persistence Time: 1.08e+003 hr