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CAS Number: 30505-89-6

SMILES : C1CCN(CC1)C(=O)CCCCCCC=Cc2cc3c(cc2)OCO3

CHEM :

MOL FOR: C21 H29 N1 O3

MOL WT : 343.47

------------------------------ 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) = 5.87

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

Boiling Pt (deg C): 462.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 185.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.12E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 6.83E-007 (Modified Grain method)

Subcooled liquid VP: 2.45E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.27E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.06605

log Kow used: 5.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.039209 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

Benzodioxoles

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

Bond Method : 1.57E-011 atm-m3/mole (1.59E-006 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: 3.503E-008 atm-m3/mole (3.550E-003 Pa-m3/mole)

VP: 5.12E-009 mm Hg (source: MPBPVP)

WS: 0.066 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.87 (KowWin est)

Log Kaw used: -9.193 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.063

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0580

Biowin2 (Non-Linear Model) : 0.9951

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2697 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6593

Biowin6 (MITI Non-Linear Model): 0.6353

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3732

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): 3.27E-005 Pa (2.45E-007 mm Hg)

Log Koa (Koawin est ): 15.063

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

Mackay model : 0.0918

Octanol/air (Koa) model: 284

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.768

Mackay model : 0.88

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 115.4652 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 123.0652 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.112 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.824 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.638E+004 L/kg (MCI method)

Log Koc: 4.214 (MCI method)

Koc : 1.724E+004 L/kg (Kow method)

Log Koc: 4.236 (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 = 3.539 (BCF = 3459 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4410 days (HL = 2.761 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.987 (BCF = 971.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.093 (BAF = 1239)

log Kow used: 5.87 (estimated)

Volatilization from Water:

Henry LC: 1.57E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.911E+007 hours (2.88E+006 days)

Half-Life from Model Lake : 7.54E+008 hours (3.141E+007 days)

Removal In Wastewater Treatment:

Total removal: 91.51 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.75 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 0.000578 1.43 1000

Water 9.81 900 1000

Soil 81.2 1.8e+003 1000

Sediment 8.96 8.1e+003 0

Persistence Time: 2.01e+003 hr

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