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CAS Number: 50-33-9
SMILES : O=C(N(N(C1(=O))c(cccc2)c2)c(cccc3)c3)C1CCCC
CHEM : 3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-
MOL FOR: C19 H20 N2 O2
MOL WT : 308.38
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.52
Log Kow (Exper. database match) = 3.16
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 499.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.79E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.38E-007 (Modified Grain method)
MP (exp database): 105 deg C
Subcooled liquid VP: 2.9E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.87E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.95
log Kow used: 3.16 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 47.5 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.372 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.56E-009 atm-m3/mole (6.65E-004 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: 8.855E-011 atm-m3/mole (8.972E-006 Pa-m3/mole)
VP: 4.79E-009 mm Hg (source: MPBPVP)
WS: 21.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (exp database)
Log Kaw used: -6.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.732
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9653
Biowin2 (Non-Linear Model) : 0.9832
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8600 (weeks )
Biowin4 (Primary Survey Model) : 3.6817 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0380
Biowin6 (MITI Non-Linear Model): 0.0180
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0383
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): 3.87E-006 Pa (2.9E-008 mm Hg)
Log Koa (Koawin est ): 9.732
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.776
Octanol/air (Koa) model: 0.00132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.966
Mackay model : 0.984
Octanol/air (Koa) model: 0.0958
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.9016 E-12 cm3/molecule-sec
Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.901 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.975 (Junge-Pankow, Mackay avg)
0.0958 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2274 L/kg (MCI method)
Log Koc: 3.357 (MCI method)
Koc : 419 L/kg (Kow method)
Log Koc: 2.622 (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 = 1.752 (BCF = 56.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3903 days (HL = 0.4071 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.903 (BCF = 80.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.903 (BAF = 80.01)
log Kow used: 3.16 (expkow database)
Volatilization from Water:
Henry LC: 6.56E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.567E+005 hours (6531 days)
Half-Life from Model Lake : 1.71E+006 hours (7.125E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.30 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.17 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 0.23 7.8 1000
Water 18.6 360 1000
Soil 79.8 720 1000
Sediment 1.37 3.24e+003 0
Persistence Time: 649 hr