This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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:
Pyrazoles/Pyrroles
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