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CAS Num: 028940-11-6

SMILES : O=C(COc(c(O1)ccc2C)c2)C1

CHEM : 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-

MOL FOR: C10 H10 O3

MOL WT : 178.19

------------------------------ 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) = 2.43

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

Boiling Pt (deg C): 296.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000724 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0965 (Modified Grain method)

Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 471.5

log Kow used: 2.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2199.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.33E-007 atm-m3/mole (2.36E-002 Pa-m3/mole)

Group Method: 1.28E-005 atm-m3/mole (1.30E+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: 3.600E-007 atm-m3/mole (3.648E-002 Pa-m3/mole)

VP: 0.000724 mm Hg (source: MPBPVP)

WS: 472 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.43 (KowWin est)

Log Kaw used: -5.021 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.451

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9880

Biowin2 (Non-Linear Model) : 0.9939

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5918 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7958

Biowin6 (MITI Non-Linear Model): 0.8809

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0979

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): 0.313 Pa (0.00235 mm Hg)

Log Koa (Koawin est ): 7.451

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

Mackay model : 9.57E-006

Octanol/air (Koa) model: 6.93E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000346

Mackay model : 0.000765

Octanol/air (Koa) model: 0.000554

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.2423 E-12 cm3/molecule-sec

Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.242 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000556 (Junge-Pankow, Mackay avg)

0.000554 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 23.59 L/kg (MCI method)

Log Koc: 1.373 (MCI method)

Koc : 377.3 L/kg (Kow method)

Log Koc: 2.577 (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 = 1.271 (BCF = 18.67 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4133 days (HL = 0.3861 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.383 (BCF = 24.16)

Log BAF Arnot-Gobas method (upper trophic) = 1.383 (BAF = 24.16)

log Kow used: 2.43 (estimated)

Volatilization from Water:

Henry LC: 2.33E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3356 hours (139.8 days)

Half-Life from Model Lake : 3.672E+004 hours (1530 days)

Removal In Wastewater Treatment:

Total removal: 2.92 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.81 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.266 4.49 1000

Water 35.3 900 1000

Soil 64.3 1.8e+003 1000

Sediment 0.107 8.1e+003 0

Persistence Time: 763 hr

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