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CAS Number: 745047-51-2

SMILES : CCCC(CCC)NC(=O)c1ccc2OCOc2c1

CHEM : N-(heptan-4-yl)-1,3-benzodioxole-5-carboxamide

MOL FOR: C15 H21 N1 O3

MOL WT : 263.34

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.14

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

Boiling Pt (deg C): 414.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 165.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.73E-005 (Modified Grain method)

Subcooled liquid VP: 3.59E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000478 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 5.817

log Kow used: 4.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.4196 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Benzodioxoles

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

Bond Method : 3.09E-011 atm-m3/mole (3.13E-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: 7.684E-009 atm-m3/mole (7.786E-004 Pa-m3/mole)

VP: 1.29E-007 mm Hg (source: MPBPVP)

WS: 5.82 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.14 (KowWin est)

Log Kaw used: -8.898 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.038

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0961

Biowin2 (Non-Linear Model) : 0.9984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4468 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8275 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6380

Biowin6 (MITI Non-Linear Model): 0.6701

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0031

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): 0.000479 Pa (3.59E-006 mm Hg)

Log Koa (Koawin est ): 13.038

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

Mackay model : 0.00627

Octanol/air (Koa) model: 2.68

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.185

Mackay model : 0.334

Octanol/air (Koa) model: 0.995

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.1364 E-12 cm3/molecule-sec

Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.046 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.259 (Junge-Pankow, Mackay avg)

0.995 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 174.3 L/kg (MCI method)

Log Koc: 2.241 (MCI method)

Koc : 1191 L/kg (Kow method)

Log Koc: 3.076 (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 v3.00):

Log BCF from regression-based method = 2.398 (BCF = 250 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3133 days (HL = 0.486 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.256 (BCF = 180.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.257 (BAF = 180.5)

log Kow used: 4.14 (estimated)

Volatilization from Water:

Henry LC: 3.09E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.075E+007 hours (1.281E+006 days)

Half-Life from Model Lake : 3.354E+008 hours (1.398E+007 days)

Removal In Wastewater Treatment:

Total removal: 36.84 percent

Total biodegradation: 0.37 percent

Total sludge adsorption: 36.46 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 0.00032 6.09 1000

Water 14.9 900 1000

Soil 84.9 1.8e+003 1000

Sediment 0.156 8.1e+003 0

Persistence Time: 1.69e+003 hr

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