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CAS Number: 134123-93-6
SMILES : CCc1ccc(cc1)CC(C)(C)C(#N)
CHEM : 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile
MOL FOR: C13 H17 N1
MOL WT : 187.29
------------------------------ 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) = 3.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000996 (Modified Grain method)
VP (Pa, 25 deg C) : 0.133 (Modified Grain method)
Subcooled liquid VP: 0.00233 mm Hg (25 deg C, Mod-Grain method)
: 0.311 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.37
log Kow used: 3.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.476 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.45E-006 atm-m3/mole (8.57E-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: 2.159E-005 atm-m3/mole (2.187E+000 Pa-m3/mole)
VP: 0.000996 mm Hg (source: MPBPVP)
WS: 11.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.96 (KowWin est)
Log Kaw used: -3.462 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.422
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8908
Biowin2 (Non-Linear Model) : 0.9882
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3411 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2218 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2169
Biowin6 (MITI Non-Linear Model): 0.1236
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3622
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): 0.311 Pa (0.00233 mm Hg)
Log Koa (Koawin est ): 7.422
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-006
Octanol/air (Koa) model: 6.49E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000349
Mackay model : 0.000772
Octanol/air (Koa) model: 0.000519
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4875 E-12 cm3/molecule-sec
Half-Life = 1.260 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.122 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00056 (Junge-Pankow, Mackay avg)
0.000519 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2278 L/kg (MCI method)
Log Koc: 3.357 (MCI method)
Koc : 3219 L/kg (Kow method)
Log Koc: 3.508 (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 = 2.282 (BCF = 191.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1126 days (HL = 1.296 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.542 (BCF = 348.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.543 (BAF = 348.8)
log Kow used: 3.96 (estimated)
Volatilization from Water:
Henry LC: 8.45E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 96.22 hours (4.009 days)
Half-Life from Model Lake : 1164 hours (48.52 days)
Removal In Wastewater Treatment:
Total removal: 28.56 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 27.91 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.962 30.2 1000
Water 17 900 1000
Soil 79.8 1.8e+003 1000
Sediment 2.2 8.1e+003 0
Persistence Time: 1.08e+003 hr