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CAS Number: 2116-65-6
SMILES : n(ccc(c1)Cc(cccc2)c2)c1
CHEM : Pyridine, 4-(phenylmethyl)-
MOL FOR: C12 H11 N1
MOL WT : 169.23
------------------------------ 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) = 3.06
Log Kow (Exper. database match) = 2.62
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 276.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00368 (Modified Grain method)
VP (Pa, 25 deg C) : 0.491 (Modified Grain method)
MP (exp database): 12.4 deg C
BP (exp database): 288 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7162
log Kow used: 2.62 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 580.13 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.28E-007 atm-m3/mole (6.37E-002 Pa-m3/mole)
Group Method: 1.07E-007 atm-m3/mole (1.08E-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: 1.144E-007 atm-m3/mole (1.159E-002 Pa-m3/mole)
VP: 0.00368 mm Hg (source: MPBPVP)
WS: 7.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (exp database)
Log Kaw used: -4.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.210
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6952
Biowin2 (Non-Linear Model) : 0.7931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5582 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5212 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1935
Biowin6 (MITI Non-Linear Model): 0.1344
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7147
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): 0.491 Pa (0.00368 mm Hg)
Log Koa (Koawin est ): 7.210
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E-006
Octanol/air (Koa) model: 3.98E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000221
Mackay model : 0.000489
Octanol/air (Koa) model: 0.000318
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6985 E-12 cm3/molecule-sec
Half-Life = 1.597 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.161 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000355 (Junge-Pankow, Mackay avg)
0.000318 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4507 L/kg (MCI method)
Log Koc: 3.654 (MCI method)
Koc : 355.4 L/kg (Kow method)
Log Koc: 2.551 (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 = 1.396 (BCF = 24.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8599 days (HL = 0.1381 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.379 (BCF = 23.91)
Log BAF Arnot-Gobas method (upper trophic) = 1.379 (BAF = 23.91)
log Kow used: 2.62 (expkow database)
Volatilization from Water:
Henry LC: 1.07E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7120 hours (296.6 days)
Half-Life from Model Lake : 7.778E+004 hours (3241 days)
Removal In Wastewater Treatment:
Total removal: 3.49 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.429 38.3 1000
Water 13.4 900 1000
Soil 82.7 1.8e+003 1000
Sediment 3.47 8.1e+003 0
Persistence Time: 1.47e+003 hr