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CAS Num: 000499-54-7


CHEM : 2-Oxepanone, 4-methyl-7-(1-methylethyl)-

MOL FOR: C10 H18 O2

MOL WT : 170.25

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.42

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

Boiling Pt (deg C): 270.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00908 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.21 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 525.8

log Kow used: 2.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 326.72 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.62E-004 atm-m3/mole (5.69E+001 Pa-m3/mole)

Group Method: 3.46E-004 atm-m3/mole (3.50E+001 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: 3.868E-006 atm-m3/mole (3.920E-001 Pa-m3/mole)

VP: 0.00908 mm Hg (source: MPBPVP)

WS: 526 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.42 (KowWin est)

Log Kaw used: -1.639 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.059

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8407

Biowin2 (Non-Linear Model) : 0.9907

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9631 (weeks )

Biowin4 (Primary Survey Model) : 3.8311 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5840

Biowin6 (MITI Non-Linear Model): 0.6144

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3222

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.24 Pa (0.0093 mm Hg)

Log Koa (Koawin est ): 4.059

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

Mackay model : 2.42E-006

Octanol/air (Koa) model: 2.81E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.74E-005

Mackay model : 0.000194

Octanol/air (Koa) model: 2.25E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.7013 E-12 cm3/molecule-sec

Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.368 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00014 (Junge-Pankow, Mackay avg)

2.25E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 165.2 L/kg (MCI method)

Log Koc: 2.218 (MCI method)

Koc : 157.8 L/kg (Kow method)

Log Koc: 2.198 (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 = 1.264 (BCF = 18.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1323 days (HL = 0.07374 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.131 (BCF = 13.51)

Log BAF Arnot-Gobas method (upper trophic) = 1.131 (BAF = 13.51)

log Kow used: 2.42 (estimated)

Volatilization from Water:

Henry LC: 0.000346 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.539 hours

Half-Life from Model Lake : 148 hours (6.167 days)

Removal In Wastewater Treatment:

Total removal: 16.12 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.52 percent

Total to Air: 13.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.36 18.7 1000

Water 23.7 360 1000

Soil 72.8 720 1000

Sediment 0.196 3.24e+003 0

Persistence Time: 336 hr

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