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CAS Number: 173584-44-6
SMILES : CLc1ccc2C3=NN(C(=O)N(C(=O)OC)c4ccc(OC(F)(F)F)cc4)COC3(C(=O)OC)Cc2c1
CHEM : DPX-MP062
MOL FOR: C22 H17 CL1 F3 N3 O7
MOL WT : 527.84
------------------------------ 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) = 5.21
Log Kow (Exper. database match) = 4.65
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 547.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 234.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.55E-008 (Modified Grain method)
MP (exp database): 140.5 deg C
Subcooled liquid VP: 1.71E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.28E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05066
log Kow used: 4.65 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0924e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Imides
Substituted Ureas
Carbamate Esters
Halo Ethers
Semicarbazid,Aryl-Meta/Para
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.72E-013 atm-m3/mole (2.75E-008 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: 1.604E-009 atm-m3/mole (1.625E-004 Pa-m3/mole)
VP: 1.17E-010 mm Hg (source: MPBPVP)
WS: 0.0507 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (exp database)
Log Kaw used: -10.954 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.604
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3771
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0996 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7208 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1695
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8768
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): 2.28E-007 Pa (1.71E-009 mm Hg)
Log Koa (Koawin est ): 15.604
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 13.2
Octanol/air (Koa) model: 986
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.6599 E-12 cm3/molecule-sec
Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.081 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8081 L/kg (MCI method)
Log Koc: 3.907 (MCI method)
Koc : 1823 L/kg (Kow method)
Log Koc: 3.261 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec
Kb Half-Life at pH 8: 1.595E+004 years
Kb Half-Life at pH 7: 1.595E+005 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.735 (BCF = 543.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9159 days (HL = 0.1214 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.713 (BCF = 51.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.713 (BAF = 51.6)
log Kow used: 4.65 (expkow database)
Volatilization from Water:
Henry LC: 2.72E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.945E+009 hours (2.061E+008 days)
Half-Life from Model Lake : 5.395E+010 hours (2.248E+009 days)
Removal In Wastewater Treatment:
Total removal: 63.62 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.05 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 2.92e-005 6.16 1000
Water 3.78 4.32e+003 1000
Soil 92.8 8.64e+003 1000
Sediment 3.46 3.89e+004 0
Persistence Time: 8.36e+003 hr