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CAS Number: 39807-15-3
SMILES : O=C(OC(=N1)C(C)(C)C)N1c(c(cc(c2OCC#C)CL)CL)c2
CHEM : Oxadiargyl
MOL FOR: C15 H14 CL2 N2 O3
MOL WT : 341.20
------------------------------ 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) = 4.11
Log Kow (Exper. database match) = 3.95
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.6E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.8E-006 (Modified Grain method)
MP (exp database): 131 deg C
VP (exp database): 1.88E-08 mm Hg (2.51E-006 Pa) at 25 deg C
Subcooled liquid VP: 2.1E-007 mm Hg (25 deg C, exp database VP )
: 2.8E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.963
log Kow used: 3.95 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.37 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.046921 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Propargyl Ethers
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-009 atm-m3/mole (4.04E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.28E-08 atm-m3/mole (2.31E-003 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: 1.000E-008 atm-m3/mole (1.013E-003 Pa-m3/mole)
VP: 6.6E-008 mm Hg (source: MPBPVP)
WS: 2.96 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (exp database)
Log Kaw used: -6.031 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.981
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1683
Biowin2 (Non-Linear Model) : 0.0048
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7617 (months )
Biowin4 (Primary Survey Model) : 2.9485 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0394
Biowin6 (MITI Non-Linear Model): 0.0049
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5283
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): 2.8E-005 Pa (2.1E-007 mm Hg)
Log Koa (Koawin est ): 9.981
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.107
Octanol/air (Koa) model: 0.00235
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.795
Mackay model : 0.896
Octanol/air (Koa) model: 0.158
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.8727 E-12 cm3/molecule-sec
Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.160 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.845 (Junge-Pankow, Mackay avg)
0.158 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5940 L/kg (MCI method)
Log Koc: 3.774 (MCI method)
Koc : 1153 L/kg (Kow method)
Log Koc: 3.062 (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 = 2.273 (BCF = 187.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8372 days (HL = 6.874 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.846 (BCF = 702.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.854 (BAF = 714.8)
log Kow used: 3.95 (expkow database)
Volatilization from Water:
Henry LC: 2.28E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.744E+004 hours (1976 days)
Half-Life from Model Lake : 5.176E+005 hours (2.157E+004 days)
Removal In Wastewater Treatment:
Total removal: 27.83 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 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 0.084 10.3 1000
Water 9.86 1.44e+003 1000
Soil 85.7 2.88e+003 1000
Sediment 4.37 1.3e+004 0
Persistence Time: 2.38e+003 hr