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CAS Number: 38146-60-0

SMILES : COC1=CC(=O)OC(C1)CCc2cc(c(cc2)OC)OC

CHEM :

MOL FOR: C16 H20 O5

MOL WT : 292.33

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.52

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

Boiling Pt (deg C): 413.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 146.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.29E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.05E-005 (Modified Grain method)

Subcooled liquid VP: 3.94E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000526 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 681.6

log Kow used: 1.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 50.994 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ethers

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

Bond Method : 2.95E-009 atm-m3/mole (2.99E-004 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: 1.292E-010 atm-m3/mole (1.309E-005 Pa-m3/mole)

VP: 2.29E-007 mm Hg (source: MPBPVP)

WS: 682 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.52 (KowWin est)

Log Kaw used: -6.919 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.439

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7537

Biowin2 (Non-Linear Model) : 0.9899

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4936 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7309 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6361

Biowin6 (MITI Non-Linear Model): 0.4825

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3318

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): 0.000525 Pa (3.94E-006 mm Hg)

Log Koa (Koawin est ): 8.439

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

Mackay model : 0.00571

Octanol/air (Koa) model: 6.75E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.171

Mackay model : 0.314

Octanol/air (Koa) model: 0.00537

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.6561 E-12 cm3/molecule-sec

Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.328 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec

Half-Life = 0.201 Days (at 7E11 mol/cm3)

Half-Life = 4.836 Hrs

Fraction sorbed to airborne particulates (phi):

0.242 (Junge-Pankow, Mackay avg)

0.00537 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 232.9 L/kg (MCI method)

Log Koc: 2.367 (MCI method)

Koc : 52.66 L/kg (Kow method)

Log Koc: 1.722 (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 = 0.671 (BCF = 4.693 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5612 days (HL = 0.02747 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.398 (BCF = 2.502)

Log BAF Arnot-Gobas method (upper trophic) = 0.398 (BAF = 2.502)

log Kow used: 1.52 (estimated)

Volatilization from Water:

Henry LC: 2.95E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.393E+005 hours (1.414E+004 days)

Half-Life from Model Lake : 3.702E+006 hours (1.542E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 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 0.0212 1.71 1000

Water 15.8 900 1000

Soil 83.9 1.8e+003 1000

Sediment 0.213 8.1e+003 0

Persistence Time: 1.45e+003 hr

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