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CAS Number: 362467-67-2

SMILES : CC(C)CCc1cc2OCC(=O)COc2cc1

CHEM : 7-(3-methylbutyl)-1,5-benzodioxepin-3-one

MOL FOR: C14 H18 O3

MOL WT : 234.30

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

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) = 4.32

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

Boiling Pt (deg C): 341.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 106.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.27E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00436 (Modified Grain method)

Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)

: 0.0274 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.876

log Kow used: 4.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 34.464 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.24E-007 atm-m3/mole (7.33E-002 Pa-m3/mole)

Group Method: 6.74E-005 atm-m3/mole (6.83E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.716E-006 atm-m3/mole (1.738E-001 Pa-m3/mole)

VP: 3.27E-005 mm Hg (source: MPBPVP)

WS: 5.88 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.32 (KowWin est)

Log Kaw used: -4.529 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.849

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9613

Biowin2 (Non-Linear Model) : 0.9866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4678 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5732 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5313

Biowin6 (MITI Non-Linear Model): 0.5788

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1469

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): 0.0273 Pa (0.000205 mm Hg)

Log Koa (Koawin est ): 8.849

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

Mackay model : 0.00011

Octanol/air (Koa) model: 0.000173

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00395

Mackay model : 0.0087

Octanol/air (Koa) model: 0.0137

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.0498 E-12 cm3/molecule-sec

Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.137 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00633 (Junge-Pankow, Mackay avg)

0.0137 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 229.1 L/kg (MCI method)

Log Koc: 2.360 (MCI method)

Koc : 4188 L/kg (Kow method)

Log Koc: 3.622 (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 = 2.519 (BCF = 330.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0978 days (HL = 1.252 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.628 (BCF = 424.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.629 (BAF = 425.2)

log Kow used: 4.32 (estimated)

Volatilization from Water:

Henry LC: 7.24E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1239 hours (51.64 days)

Half-Life from Model Lake : 1.365E+004 hours (568.7 days)

Removal In Wastewater Treatment:

Total removal: 46.36 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 45.89 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.195 4.27 1000

Water 20.9 900 1000

Soil 78.6 1.8e+003 1000

Sediment 0.277 8.1e+003 0

Persistence Time: 990 hr

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