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CAS Num: 000874-90-8
SMILES : C(#N)c(ccc(OC)c1)c1
CHEM : Benzonitrile, 4-methoxy-
MOL FOR: C8 H7 N1 O1
MOL WT : 133.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 1.62
Log Kow (Exper. database match) = 1.70
Exper. Ref: WANG,W ET AL. (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 230.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0087 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16 (Modified Grain method)
MP (exp database): 61.5 deg C
BP (exp database): 256.5 deg C
Subcooled liquid VP: 0.019 mm Hg (25 deg C, Mod-Grain method)
: 2.54 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1715
log Kow used: 1.70 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 317.27 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.08E-006 atm-m3/mole (3.12E-001 Pa-m3/mole)
Group Method: 3.62E-005 atm-m3/mole (3.67E+000 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: 8.888E-007 atm-m3/mole (9.005E-002 Pa-m3/mole)
VP: 0.0087 mm Hg (source: MPBPVP)
WS: 1.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (exp database)
Log Kaw used: -3.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.600
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1231
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7644 (weeks )
Biowin4 (Primary Survey Model) : 3.6676 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6162
Biowin6 (MITI Non-Linear Model): 0.6766
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5528
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.53 Pa (0.019 mm Hg)
Log Koa (Koawin est ): 5.600
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-006
Octanol/air (Koa) model: 9.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.28E-005
Mackay model : 9.47E-005
Octanol/air (Koa) model: 7.82E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6266 E-12 cm3/molecule-sec
Half-Life = 2.312 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.742 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.87E-005 (Junge-Pankow, Mackay avg)
7.82E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 61.44 L/kg (MCI method)
Log Koc: 1.788 (MCI method)
Koc : 205.8 L/kg (Kow method)
Log Koc: 2.314 (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 = 0.789 (BCF = 6.147 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3883 days (HL = 0.409 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.764 (BCF = 5.803)
Log BAF Arnot-Gobas method (upper trophic) = 0.764 (BAF = 5.803)
log Kow used: 1.70 (expkow database)
Volatilization from Water:
Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.84 hours
Half-Life from Model Lake : 313.2 hours (13.05 days)
Removal In Wastewater Treatment:
Total removal: 3.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 1.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.25 55.5 1000
Water 28.5 360 1000
Soil 67.1 720 1000
Sediment 0.124 3.24e+003 0
Persistence Time: 411 hr