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CAS Number: 86763-47-5
SMILES : Cc1cccc(CC)c1N(C(=O)CCL)COC(C)C
CHEM : Propisochlor
MOL FOR: C15 H22 CL1 N1 O2
MOL WT : 283.80
------------------------------ 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) = 3.79
Log Kow (Exper. database match) = 3.50
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00289 (Modified Grain method)
MP (exp database): 21.6 deg C
BP (exp database): >243 @ 760 mm Hg deg C
VP (exp database): 3.00E-05 mm Hg (4.00E-003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.63
log Kow used: 3.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 184 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 227.63 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Haloacetamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.96E-008 atm-m3/mole (3.00E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 6.09E-08 atm-m3/mole (6.17E-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: 5.184E-007 atm-m3/mole (5.253E-002 Pa-m3/mole)
VP: 2.17E-005 mm Hg (source: MPBPVP)
WS: 15.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (exp database)
Log Kaw used: -5.604 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.104
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4732
Biowin2 (Non-Linear Model) : 0.0789
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1862 (months )
Biowin4 (Primary Survey Model) : 3.3963 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0568
Biowin6 (MITI Non-Linear Model): 0.0153
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1361
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): 0.004 Pa (3E-005 mm Hg)
Log Koa (Koawin est ): 9.104
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00075
Octanol/air (Koa) model: 0.000312
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0264
Mackay model : 0.0566
Octanol/air (Koa) model: 0.0243
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.5752 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.310 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0415 (Junge-Pankow, Mackay avg)
0.0243 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 457.4 L/kg (MCI method)
Log Koc: 2.660 (MCI method)
Koc : 528.8 L/kg (Kow method)
Log Koc: 2.723 (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 = 1.976 (BCF = 94.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5505 days (HL = 0.2815 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.942 (BCF = 87.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.942 (BAF = 87.42)
log Kow used: 3.50 (expkow database)
Volatilization from Water:
Henry LC: 6.09E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.62E+004 hours (674.9 days)
Half-Life from Model Lake : 1.768E+005 hours (7368 days)
Removal In Wastewater Treatment:
Total removal: 13.03 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.85 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 0.0948 4.62 1000
Water 14.4 1.44e+003 1000
Soil 85.1 2.88e+003 1000
Sediment 0.402 1.3e+004 0
Persistence Time: 1.76e+003 hr