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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