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CAS Number: 106700-29-2
SMILES : CLCC(=O)N(C(=C(C)C)c1ccccc1)CCOCC
CHEM :
MOL FOR: C16 H22 CL1 N1 O2
MOL WT : 295.81
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.53E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.7E-005 (Modified Grain method)
Subcooled liquid VP: 8.98E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.52
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 233.86 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Haloacetamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.55E-011 atm-m3/mole (7.65E-006 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: 1.539E-008 atm-m3/mole (1.559E-003 Pa-m3/mole)
VP: 6.53E-007 mm Hg (source: MPBPVP)
WS: 16.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -8.511 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4862
Biowin2 (Non-Linear Model) : 0.1209
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3314 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5209 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2013
Biowin6 (MITI Non-Linear Model): 0.0294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3974
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): 0.0012 Pa (8.98E-006 mm Hg)
Log Koa (Koawin est ): 11.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00251
Octanol/air (Koa) model: 0.195
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.083
Mackay model : 0.167
Octanol/air (Koa) model: 0.94
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.9554 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.167 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.125 (Junge-Pankow, Mackay avg)
0.94 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1932 L/kg (MCI method)
Log Koc: 3.286 (MCI method)
Koc : 459.5 L/kg (Kow method)
Log Koc: 2.662 (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 = 1.904 (BCF = 80.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3782 days (HL = 0.4186 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.019 (BCF = 104.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.019 (BAF = 104.5)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 7.55E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.334E+007 hours (5.557E+005 days)
Half-Life from Model Lake : 1.455E+008 hours (6.062E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.000584 0.274 1000
Water 11.7 900 1000
Soil 87.1 1.8e+003 1000
Sediment 1.27 8.1e+003 0
Persistence Time: 1.79e+003 hr