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CAS Number: 19044-88-3
SMILES : CCCN(CCC)c1c(cc(cc1N(=O)(=O))S(N)(=O)=O)N(=O)(=O)
CHEM : Oryzalin
MOL FOR: C12 H18 N4 O6 S1
MOL WT : 346.36
------------------------------ 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) = 2.73
Log Kow (Exper. database match) = 3.73
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 491.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 208.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.99E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.99E-007 (Modified Grain method)
MP (exp database): 141 deg C
Subcooled liquid VP: 4.44E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.92E-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): 4.252
log Kow used: 3.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.5 mg/L (25 deg C)
Exper. Ref: USDA PESTICIDE PROPERTIES DATABASE
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.094 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-009 atm-m3/mole (1.94E-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: 3.205E-010 atm-m3/mole (3.247E-005 Pa-m3/mole)
VP: 2.99E-009 mm Hg (source: MPBPVP)
WS: 4.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (exp database)
Log Kaw used: -7.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2327
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8398 (months )
Biowin4 (Primary Survey Model) : 2.8433 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5634
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9129
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): 5.92E-006 Pa (4.44E-008 mm Hg)
Log Koa (Koawin est ): 10.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.507
Octanol/air (Koa) model: 0.0169
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.948
Mackay model : 0.976
Octanol/air (Koa) model: 0.574
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.0055 E-12 cm3/molecule-sec
Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.347 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.962 (Junge-Pankow, Mackay avg)
0.574 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 825.4 L/kg (MCI method)
Log Koc: 2.917 (MCI method)
Koc : 3332 L/kg (Kow method)
Log Koc: 3.523 (Kow method)
Experimental Log Koc: 2.78 (database)
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 = 2.128 (BCF = 134.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4133 days (HL = 0.03861 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.221 (BCF = 16.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.221 (BAF = 16.64)
log Kow used: 3.73 (expkow database)
Volatilization from Water:
Henry LC: 1.91E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.705E+005 hours (2.377E+004 days)
Half-Life from Model Lake : 6.224E+006 hours (2.593E+005 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 0.0404 10.7 1000
Water 10.4 1.44e+003 1000
Soil 89 2.88e+003 1000
Sediment 0.546 1.3e+004 0
Persistence Time: 2.51e+003 hr