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CAS Number: 85058-43-1

SMILES : CCOC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5c(cc(cc5)CL)CL


MOL FOR: C27 H30 CL2 N4 O5

MOL WT : 561.47

------------------------------ 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) = 5.79

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

Boiling Pt (deg C): 666.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 290.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 2E-013 (Modified Grain method)

Subcooled liquid VP: 1.33E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.77E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.00328

log Kow used: 5.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.10251 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Carbamate Esters

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

Bond Method : 2.62E-019 atm-m3/mole (2.66E-014 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: 3.379E-013 atm-m3/mole (3.423E-008 Pa-m3/mole)

VP: 1.5E-015 mm Hg (source: MPBPVP)

WS: 0.00328 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.79 (KowWin est)

Log Kaw used: -16.970 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.760

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.7571

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 0.9561 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.5168 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.4665

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.2306

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): 1.77E-010 Pa (1.33E-012 mm Hg)

Log Koa (Koawin est ): 22.760

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

Mackay model : 1.69E+004

Octanol/air (Koa) model: 1.41E+010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 236.0995 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.544 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.368E+004 L/kg (MCI method)

Log Koc: 4.867 (MCI method)

Koc : 1.62E+004 L/kg (Kow method)

Log Koc: 4.210 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec

Kb Half-Life at pH 8: 8.519E+012 years

Kb Half-Life at pH 7: 8.519E+013 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.485 (BCF = 3056 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2034 days (HL = 1.597 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.768 (BCF = 586.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.802 (BAF = 633.8)

log Kow used: 5.79 (estimated)

Volatilization from Water:

Henry LC: 2.62E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.295E+015 hours (2.206E+014 days)

Half-Life from Model Lake : 5.776E+016 hours (2.407E+015 days)

Removal In Wastewater Treatment:

Total removal: 91.01 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.25 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 5.01e-007 1.09 1000

Water 2.46 4.32e+003 1000

Soil 77.3 8.64e+003 1000

Sediment 20.3 3.89e+004 0

Persistence Time: 1.02e+004 hr

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