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CAS Number: 81777-89-1
SMILES : O1CC(C)(C)C(=O)N1Cc2ccccc2CL
CHEM : Clomazone
MOL FOR: C12 H14 CL1 N1 O2
MOL WT : 239.70
------------------------------ 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) = 2.86
Log Kow (Exper. database match) = 2.50
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.935 (Mean VP of Antoine & Grain methods)
MP (exp database): 25 deg C
BP (exp database): 275 deg C
VP (exp database): 1.44E-04 mm Hg (1.92E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 197.5
log Kow used: 2.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1100 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 169.18 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.32E-010 atm-m3/mole (7.42E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.13E-08 atm-m3/mole (4.18E-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: 1.119E-005 atm-m3/mole (1.134E+000 Pa-m3/mole)
VP: 0.00701 mm Hg (source: MPBPVP)
WS: 198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.50 (exp database)
Log Kaw used: -5.773 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2671
Biowin2 (Non-Linear Model) : 0.0158
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2507 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1831 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0705
Biowin6 (MITI Non-Linear Model): 0.0270
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5686
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): 0.0192 Pa (0.000144 mm Hg)
Log Koa (Koawin est ): 8.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000156
Octanol/air (Koa) model: 4.6E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00561
Mackay model : 0.0123
Octanol/air (Koa) model: 0.00367
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9809 E-12 cm3/molecule-sec
Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.839 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00898 (Junge-Pankow, Mackay avg)
0.00367 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1869 L/kg (MCI method)
Log Koc: 3.272 (MCI method)
Koc : 191.6 L/kg (Kow method)
Log Koc: 2.282 (Kow method)
Experimental Log Koc: 2.44 (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 = 1.317 (BCF = 20.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4162 days (HL = 0.3835 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.439 (BCF = 27.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.439 (BAF = 27.48)
log Kow used: 2.50 (expkow database)
Volatilization from Water:
Henry LC: 4.13E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.195E+004 hours (914.6 days)
Half-Life from Model Lake : 2.396E+005 hours (9983 days)
Removal In Wastewater Treatment:
Total removal: 3.10 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.99 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 0.177 11.7 1000
Water 13.9 900 1000
Soil 84.4 1.8e+003 1000
Sediment 1.47 8.1e+003 0
Persistence Time: 1.44e+003 hr