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CAS Number: 77795-17-6

SMILES : COC1=CC(=CCC1O)C=CC=CC(=O)N2CCCCC2

CHEM :

MOL FOR: C17 H23 N1 O3

MOL WT : 289.38

------------------------------ 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) = 2.13

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

Boiling Pt (deg C): 427.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 163.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.4E-007 (Modified Grain method)

Subcooled liquid VP: 2.77E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.7E-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): 213.8

log Kow used: 2.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 36025 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

Acrylamides

Vinyl/Allyl Alcohols

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

Bond Method : 2.17E-013 atm-m3/mole (2.20E-008 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: 1.870E-012 atm-m3/mole (1.895E-007 Pa-m3/mole)

VP: 1.05E-009 mm Hg (source: MPBPVP)

WS: 214 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.13 (KowWin est)

Log Kaw used: -11.052 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.182

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6313

Biowin2 (Non-Linear Model) : 0.3272

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6568 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7554 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3088

Biowin6 (MITI Non-Linear Model): 0.0714

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0576

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): 3.69E-006 Pa (2.77E-008 mm Hg)

Log Koa (Koawin est ): 13.182

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

Mackay model : 0.812

Octanol/air (Koa) model: 3.73

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.967

Mackay model : 0.985

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 325.5796 E-12 cm3/molecule-sec

Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.654 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 171.922485 E-17 cm3/molecule-sec

Half-Life = 0.007 Days (at 7E11 mol/cm3)

Half-Life = 9.599 Min

Fraction sorbed to airborne particulates (phi):

0.976 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 188.7 L/kg (MCI method)

Log Koc: 2.276 (MCI method)

Koc : 35.8 L/kg (Kow method)

Log Koc: 1.554 (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 = 1.074 (BCF = 11.85 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8756 days (HL = 0.1332 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.039 (BCF = 10.94)

Log BAF Arnot-Gobas method (upper trophic) = 1.039 (BAF = 10.94)

log Kow used: 2.13 (estimated)

Volatilization from Water:

Henry LC: 2.17E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.59E+009 hours (1.912E+008 days)

Half-Life from Model Lake : 5.007E+010 hours (2.086E+009 days)

Removal In Wastewater Treatment:

Total removal: 2.38 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.29 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 6.5e-005 0.133 1000

Water 14.7 900 1000

Soil 85.1 1.8e+003 1000

Sediment 0.165 8.1e+003 0

Persistence Time: 1.69e+003 hr

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