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CAS Num: 002110-18-1

SMILES : n1ccccc1CCCc2ccccc2

CHEM : Pyridine, 2-(3-phenylpropyl)-

MOL FOR: C14 H15 N1

MOL WT : 197.28

------------------------------ 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) = 4.04

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 306.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000383 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0511 (Modified Grain method)

Subcooled liquid VP: 0.00135 mm Hg (25 deg C, Mod-Grain method)

: 0.18 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 318.5

log Kow used: 4.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57.03 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.11E-006 atm-m3/mole (1.12E-001 Pa-m3/mole)

Group Method: 3.79E-007 atm-m3/mole (3.84E-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: 3.121E-007 atm-m3/mole (3.163E-002 Pa-m3/mole)

VP: 0.000383 mm Hg (source: MPBPVP)

WS: 319 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.04 (KowWin est)

Log Kaw used: -4.343 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.383

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7365

Biowin2 (Non-Linear Model) : 0.8209

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4213 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4122 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1037

Biowin6 (MITI Non-Linear Model): 0.0857

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6189

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): 0.18 Pa (0.00135 mm Hg)

Log Koa (Koawin est ): 8.383

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.67E-005

Octanol/air (Koa) model: 5.93E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000602

Mackay model : 0.00133

Octanol/air (Koa) model: 0.00472

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.4751 E-12 cm3/molecule-sec

Half-Life = 1.129 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.546 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000967 (Junge-Pankow, Mackay avg)

0.00472 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.497E+004 L/kg (MCI method)

Log Koc: 4.175 (MCI method)

Koc : 2168 L/kg (Kow method)

Log Koc: 3.336 (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 = 2.334 (BCF = 215.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6291 days (HL = 0.2349 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.965 (BCF = 92.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.965 (BAF = 92.29)

log Kow used: 4.04 (estimated)

Volatilization from Water:

Henry LC: 3.79E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2171 hours (90.47 days)

Half-Life from Model Lake : 2.38E+004 hours (991.8 days)

Removal In Wastewater Treatment:

Total removal: 31.94 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 31.59 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 0.578 27.1 1000

Water 13.7 900 1000

Soil 73.9 1.8e+003 1000

Sediment 11.9 8.1e+003 0

Persistence Time: 1.34e+003 hr

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