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CAS Number: 187393-00-6

SMILES : O=C4C=C(OCC(CC)CCCC)C=CC4=C2N=C(c1ccc(OC)cc1)NC(N2)=C3C=CC(OCC(CC)CCC

C)=CC3(=O)

CHEM :

MOL FOR: C38 H49 N3 O5

MOL WT : 627.83

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 8.03

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

Boiling Pt (deg C): 822.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.55E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 2.06E-018 (Modified Grain method)

Subcooled liquid VP: 7.93E-017 mm Hg (25 deg C, Mod-Grain method)

: 1.06E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.476e-005

log Kow used: 8.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0025264 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Amines

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

Bond Method : 4.77E-015 atm-m3/mole (4.84E-010 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: 8.675E-016 atm-m3/mole (8.790E-011 Pa-m3/mole)

VP: 1.55E-020 mm Hg (source: MPBPVP)

WS: 1.48E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.03 (KowWin est)

Log Kaw used: -12.710 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.740

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2702

Biowin2 (Non-Linear Model) : 0.0013

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3124 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5366 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2238

Biowin6 (MITI Non-Linear Model): 0.0003

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.0349

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): 1.06E-014 Pa (7.93E-017 mm Hg)

Log Koa (Koawin est ): 20.740

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

Mackay model : 2.84E+008

Octanol/air (Koa) model: 1.35E+008

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 = 344.8227 E-12 cm3/molecule-sec

Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.334 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.910000 E-17 cm3/molecule-sec

Half-Life = 0.194 Days (at 7E11 mol/cm3)

Half-Life = 4.654 Hrs

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 : 5.433E+006 L/kg (MCI method)

Log Koc: 6.735 (MCI method)

Koc : 3.512E+005 L/kg (Kow method)

Log Koc: 5.545 (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 = 3.025 (BCF = 1059 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6344 days (HL = 43.09 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.800 (BCF = 630.4)

Log BAF Arnot-Gobas method (upper trophic) = 5.720 (BAF = 5.242e+005)

log Kow used: 8.03 (estimated)

Volatilization from Water:

Henry LC: 4.77E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.076E+011 hours (1.281E+010 days)

Half-Life from Model Lake : 3.355E+012 hours (1.398E+011 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 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 0.0107 0.642 1000

Water 2.91 900 1000

Soil 31.9 1.8e+003 1000

Sediment 65.2 8.1e+003 0

Persistence Time: 2.78e+003 hr

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