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CAS Number: 6272-74-8

SMILES : n1(CC(=O)NCCOC(=O)CCCCCCCCCCC)(CL)ccccc1

CHEM : Lapyrium Chloride

MOL FOR: C21 H35 CL1 N2 O3

MOL WT : 398.98

------------------------------ 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) = 0.72

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 516.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.53E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.14E-008 (Modified Grain method)

Subcooled liquid VP: 1.04E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.39E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 756.8

log Kow used: 0.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7432.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.69E-018 atm-m3/mole (2.73E-013 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: 5.917E-014 atm-m3/mole (5.995E-009 Pa-m3/mole)

VP: 8.53E-011 mm Hg (source: MPBPVP)

WS: 757 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.72 (KowWin est)

Log Kaw used: -15.959 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.679

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0504

Biowin2 (Non-Linear Model) : 0.9974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7018 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9756 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6795

Biowin6 (MITI Non-Linear Model): 0.6326

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0965

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): 1.39E-006 Pa (1.04E-008 mm Hg)

Log Koa (Koawin est ): 16.679

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.16

Octanol/air (Koa) model: 1.17E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.987

Mackay model : 0.994

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.0954 E-12 cm3/molecule-sec

Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.556 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.991 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.632E+004 L/kg (MCI method)

Log Koc: 4.560 (MCI method)

Koc : 25.62 L/kg (Kow method)

Log Koc: 1.409 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.775E-002 L/mol-sec

Kb Half-Life at pH 8: 212.511 days

Kb Half-Life at pH 7: 5.818 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) = -1.7696 days (HL = 0.017 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.046 (BCF = 1.113)

Log BAF Arnot-Gobas method (upper trophic) = 0.046 (BAF = 1.113)

log Kow used: 0.72 (estimated)

Volatilization from Water:

Henry LC: 2.69E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.347E+014 hours (1.811E+013 days)

Half-Life from Model Lake : 4.743E+015 hours (1.976E+014 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 2.07e-009 7.11 1000

Water 8.38 900 1000

Soil 74.5 1.8e+003 1000

Sediment 17.2 8.1e+003 0

Persistence Time: 2.21e+003 hr

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