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CAS Number: 645-59-0
SMILES : C(#N)CCc(cccc1)c1
CHEM : Benzenepropanenitrile
MOL FOR: C9 H9 N1
MOL WT : 131.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.05
Log Kow (Exper. database match) = 1.72
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0151 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.01 (Mean VP of Antoine & Grain methods)
MP (exp database): -1 deg C
BP (exp database): 261 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1679
log Kow used: 1.72 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 758.79 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-006 atm-m3/mole (3.32E-001 Pa-m3/mole)
Group Method: 7.92E-007 atm-m3/mole (8.02E-002 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: 1.552E-006 atm-m3/mole (1.573E-001 Pa-m3/mole)
VP: 0.0151 mm Hg (source: MPBPVP)
WS: 1.68E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (exp database)
Log Kaw used: -3.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.594
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1749
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7741 (weeks )
Biowin4 (Primary Survey Model) : 3.5296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4283
Biowin6 (MITI Non-Linear Model): 0.4696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4813
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 5.594
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 9.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 7.71E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1754 E-12 cm3/molecule-sec
Half-Life = 2.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.800 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
7.71E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 318.5 L/kg (MCI method)
Log Koc: 2.503 (MCI method)
Koc : 185.6 L/kg (Kow method)
Log Koc: 2.269 (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 = 0.802 (BCF = 6.337 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0239 days (HL = 0.09465 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.690 (BCF = 4.895)
Log BAF Arnot-Gobas method (upper trophic) = 0.690 (BAF = 4.895)
log Kow used: 1.72 (expkow database)
Volatilization from Water:
Henry LC: 7.92E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 847.9 hours (35.33 days)
Half-Life from Model Lake : 9345 hours (389.4 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.4 49.6 1000
Water 23.9 360 1000
Soil 73.3 720 1000
Sediment 0.327 3.24e+003 0
Persistence Time: 505 hr