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CAS Num: 065504-93-0

SMILES : CCCc2cn(nc2)c1ccccc1

CHEM : 1H-Pyrazole, 1-phenyl-3(or 5)-propyl-

MOL FOR: C12 H14 N2

MOL WT : 186.26

------------------------------ 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) = 3.35

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

Boiling Pt (deg C): 304.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000393 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0524 (Modified Grain method)

Subcooled liquid VP: 0.00156 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 70.38

log Kow used: 3.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 55.727 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.61E-008 atm-m3/mole (2.64E-003 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.369E-006 atm-m3/mole (1.387E-001 Pa-m3/mole)

VP: 0.000393 mm Hg (source: MPBPVP)

WS: 70.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.35 (KowWin est)

Log Kaw used: -5.972 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.322

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8416

Biowin2 (Non-Linear Model) : 0.9393

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5154 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2097

Biowin6 (MITI Non-Linear Model): 0.1563

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2109

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): 0.208 Pa (0.00156 mm Hg)

Log Koa (Koawin est ): 9.322

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

Mackay model : 1.44E-005

Octanol/air (Koa) model: 0.000515

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000521

Mackay model : 0.00115

Octanol/air (Koa) model: 0.0396

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.3068 E-12 cm3/molecule-sec

Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.347 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000837 (Junge-Pankow, Mackay avg)

0.0396 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3976 L/kg (MCI method)

Log Koc: 3.599 (MCI method)

Koc : 1501 L/kg (Kow method)

Log Koc: 3.177 (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 = 1.879 (BCF = 75.63 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0399 days (HL = 0.9122 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.166 (BCF = 146.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.166 (BAF = 146.6)

log Kow used: 3.35 (estimated)

Volatilization from Water:

Henry LC: 2.61E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.062E+004 hours (1276 days)

Half-Life from Model Lake : 3.341E+005 hours (1.392E+004 days)

Removal In Wastewater Treatment:

Total removal: 10.05 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.88 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0703 2.69 1000

Water 14.8 900 1000

Soil 81.8 1.8e+003 1000

Sediment 3.38 8.1e+003 0

Persistence Time: 1.3e+003 hr

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