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CAS Num: 053338-05-9


CHEM : 1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)-

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 3.93

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

Boiling Pt (deg C): 226.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.144 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 19.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 23.26

log Kow used: 3.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 203.91 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 1.89E-004 atm-m3/mole (1.92E+001 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: 1.501E-003 atm-m3/mole (1.521E+002 Pa-m3/mole)

VP: 0.144 mm Hg (source: MPBPVP)

WS: 23.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.93 (KowWin est)

Log Kaw used: -2.112 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.042

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2188

Biowin2 (Non-Linear Model) : 0.0003

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5625 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4089 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3357

Biowin6 (MITI Non-Linear Model): 0.2206

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7523

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): 18.1 Pa (0.136 mm Hg)

Log Koa (Koawin est ): 6.042

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

Mackay model : 1.65E-007

Octanol/air (Koa) model: 2.7E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.98E-006

Mackay model : 1.32E-005

Octanol/air (Koa) model: 2.16E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.4255 E-12 cm3/molecule-sec

Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.679 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

9.61E-006 (Junge-Pankow, Mackay avg)

2.16E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 111.9 L/kg (MCI method)

Log Koc: 2.049 (MCI method)

Koc : 827.4 L/kg (Kow method)

Log Koc: 2.918 (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 = 2.258 (BCF = 181 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1651 days (HL = 0.6838 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.339 (BCF = 218.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.339 (BAF = 218.2)

log Kow used: 3.93 (estimated)

Volatilization from Water:

Henry LC: 0.000189 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.59 hours

Half-Life from Model Lake : 174.8 hours (7.284 days)

Removal In Wastewater Treatment:

Total removal: 32.24 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 25.80 percent

Total to Air: 6.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.143 0.976 1000

Water 22.4 900 1000

Soil 77.3 1.8e+003 1000

Sediment 0.164 8.1e+003 0

Persistence Time: 580 hr

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