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CAS Number: 149979-41-9
SMILES : C1COCCC1C2CC(O)=C(C(CC)=NOCC=CCL)C(=O)C2
CHEM : BAS 620H
MOL FOR: C17 H24 CL1 N1 O4
MOL WT : 341.84
------------------------------ 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) = 3.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.62E-008 (Modified Grain method)
Subcooled liquid VP: 4.14E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.52E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.66
log Kow used: 3.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.32401 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Vinyl/Allyl Halides
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.05E-013 atm-m3/mole (7.14E-008 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: 4.706E-012 atm-m3/mole (4.769E-007 Pa-m3/mole)
VP: 1.22E-010 mm Hg (source: MPBPVP)
WS: 11.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.25 (KowWin est)
Log Kaw used: -10.540 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2916
Biowin2 (Non-Linear Model) : 0.0016
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3994 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3514 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2315
Biowin6 (MITI Non-Linear Model): 0.0154
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5108
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): 5.52E-007 Pa (4.14E-009 mm Hg)
Log Koa (Koawin est ): 13.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.43
Octanol/air (Koa) model: 15.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.5927 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 153.1887 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.838 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.218831 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.300162 E-17 cm3/molecule-sec [Trans-]
Half-Life = 22.566 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 21.154 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1268 L/kg (MCI method)
Log Koc: 3.103 (MCI method)
Koc : 260.8 L/kg (Kow method)
Log Koc: 2.416 (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 = 1.811 (BCF = 64.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2253 days (HL = 0.5952 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.028 (BCF = 106.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.028 (BAF = 106.7)
log Kow used: 3.25 (estimated)
Volatilization from Water:
Henry LC: 7.05E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.535E+009 hours (6.398E+007 days)
Half-Life from Model Lake : 1.675E+010 hours (6.979E+008 days)
Removal In Wastewater Treatment:
Total removal: 8.47 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.33 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 0.0013 1.58 1000
Water 11.7 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.832 8.1e+003 0
Persistence Time: 1.81e+003 hr