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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