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CAS Number: 74070-46-5
SMILES : c1ccccc1Oc2c(CL)c(N)c(N(=O)(=O))cc2
CHEM : Aclonifen
MOL FOR: C12 H9 CL1 N2 O3
MOL WT : 264.67
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.88
Log Kow (Exper. database match) = 4.04
Exper. Ref: NANDIHALLI,UB ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 399.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000327 (Modified Grain method)
MP (exp database): 81.5 deg C
VP (exp database): 1.20E-07 mm Hg (1.60E-005 Pa) at 25 deg C
Subcooled liquid VP: 4.34E-007 mm Hg (25 deg C, exp database VP )
: 5.79E-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): 6.946
log Kow used: 4.04 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.5 mg/L (20 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7033 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-009 atm-m3/mole (2.70E-004 Pa-m3/mole)
Group Method: 8.10E-010 atm-m3/mole (8.21E-005 Pa-m3/mole)
Exper Database: 1.67E-08 atm-m3/mole (1.69E-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: 1.228E-007 atm-m3/mole (1.245E-002 Pa-m3/mole)
VP: 2.45E-006 mm Hg (source: MPBPVP)
WS: 6.95 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.04 (exp database)
Log Kaw used: -6.166 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.206
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1603
Biowin2 (Non-Linear Model) : 0.0418
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0670 (months )
Biowin4 (Primary Survey Model) : 3.1658 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1616
Biowin6 (MITI Non-Linear Model): 0.0011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3299
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): 5.79E-005 Pa (4.34E-007 mm Hg)
Log Koa (Koawin est ): 10.206
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0518
Octanol/air (Koa) model: 0.00394
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.652
Mackay model : 0.806
Octanol/air (Koa) model: 0.24
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.7360 E-12 cm3/molecule-sec
Half-Life = 0.840 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.078 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.729 (Junge-Pankow, Mackay avg)
0.24 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2446 L/kg (MCI method)
Log Koc: 3.388 (MCI method)
Koc : 2589 L/kg (Kow method)
Log Koc: 3.413 (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 = 2.333 (BCF = 215.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5704 days (HL = 0.2689 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.018 (BCF = 104.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.018 (BAF = 104.3)
log Kow used: 4.04 (expkow database)
Volatilization from Water:
Henry LC: 1.67E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.704E+004 hours (2377 days)
Half-Life from Model Lake : 6.224E+005 hours (2.593E+004 days)
Removal In Wastewater Treatment:
Total removal: 31.92 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 31.59 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 0.0669 20.2 1000
Water 9.53 1.44e+003 1000
Soil 88.8 2.88e+003 1000
Sediment 1.64 1.3e+004 0
Persistence Time: 2.59e+003 hr