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CAS Number: 3256-88-0
SMILES : n(c(ccc1c(cccc2)c2)C)c1
CHEM : 2-Picoline, 5-phenyl-
MOL FOR: C12 H11 N1
MOL WT : 169.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000857 (Modified Grain method)
VP (Pa, 25 deg C) : 0.114 (Modified Grain method)
Subcooled liquid VP: 0.00248 mm Hg (25 deg C, Mod-Grain method)
: 0.331 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 135.4
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 595.91 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.98E-007 atm-m3/mole (6.05E-002 Pa-m3/mole)
Group Method: 6.58E-007 atm-m3/mole (6.67E-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: 1.409E-006 atm-m3/mole (1.428E-001 Pa-m3/mole)
VP: 0.000857 mm Hg (source: MPBPVP)
WS: 135 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -4.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.732
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) : 0.2824
Biowin6 (MITI Non-Linear Model): 0.1749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5601
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): 0.331 Pa (0.00248 mm Hg)
Log Koa (Koawin est ): 7.732
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E-006
Octanol/air (Koa) model: 1.32E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000328
Mackay model : 0.000725
Octanol/air (Koa) model: 0.00106
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.3113 E-12 cm3/molecule-sec
Half-Life = 2.481 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.771 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000526 (Junge-Pankow, Mackay avg)
0.00106 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4049 L/kg (MCI method)
Log Koc: 3.607 (MCI method)
Koc : 671.8 L/kg (Kow method)
Log Koc: 2.827 (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 v3.01):
Log BCF from regression-based method = 1.723 (BCF = 52.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7245 days (HL = 0.1886 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.695 (BCF = 49.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.695 (BAF = 49.59)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 6.58E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1159 hours (48.29 days)
Half-Life from Model Lake : 1.275E+004 hours (531.3 days)
Removal In Wastewater Treatment:
Total removal: 6.88 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.71 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.04 59.5 1000
Water 15.7 900 1000
Soil 79.6 1.8e+003 1000
Sediment 3.65 8.1e+003 0
Persistence Time: 1.23e+003 hr