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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

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