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CAS Number: 52132-48-6
SMILES : CCCCCCCCCCCCCCCCOC(=O)CN(CL)(C)(C)C
CHEM :
MOL FOR: C21 H44 CL1 N1 O2
MOL WT : 378.04
------------------------------ 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) = 3.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 549.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.14E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09E-009 (Modified Grain method)
Subcooled liquid VP: 1.52E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.03E-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): 4.967
log Kow used: 3.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00033506 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-011 atm-m3/mole (1.41E-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: 8.152E-013 atm-m3/mole (8.260E-008 Pa-m3/mole)
VP: 8.14E-012 mm Hg (source: MPBPVP)
WS: 4.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.43 (KowWin est)
Log Kaw used: -9.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8502
Biowin2 (Non-Linear Model) : 0.9724
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8023 (weeks )
Biowin4 (Primary Survey Model) : 3.8003 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7142
Biowin6 (MITI Non-Linear Model): 0.7795
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3501
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.03E-007 Pa (1.52E-009 mm Hg)
Log Koa (Koawin est ): 12.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 14.8
Octanol/air (Koa) model: 1.16
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0110 E-12 cm3/molecule-sec
Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.582 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.583E+004 L/kg (MCI method)
Log Koc: 4.554 (MCI method)
Koc : 467.3 L/kg (Kow method)
Log Koc: 2.670 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.856E-002 L/mol-sec
Kb Half-Life at pH 8: 208.057 days
Kb Half-Life at pH 7: 5.696 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8127 days (HL = 0.1539 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.722 (BCF = 52.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.722 (BAF = 52.7)
log Kow used: 3.43 (estimated)
Volatilization from Water:
Henry LC: 1.39E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.19E+007 hours (3.412E+006 days)
Half-Life from Model Lake : 8.934E+008 hours (3.723E+007 days)
Removal In Wastewater Treatment:
Total removal: 11.53 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.36 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 0.135 9.16 1000
Water 14.1 360 1000
Soil 71.4 720 1000
Sediment 14.3 3.24e+003 0
Persistence Time: 800 hr