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CAS Number: 60297-83-8

SMILES : CC=Cc1cc2c(c(c1)OC)OC(C2C)c3cc(c(c(c3)OC)OC)OC

CHEM :

MOL FOR: C22 H26 O5

MOL WT : 370.45

------------------------------ 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) = 5.47

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

Boiling Pt (deg C): 451.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 183.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.87E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.32E-006 (Modified Grain method)

Subcooled liquid VP: 4.43E-007 mm Hg (25 deg C, Mod-Grain method)

: 5.91E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.09976

log Kow used: 5.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0026968 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.64E-010 atm-m3/mole (1.66E-005 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: 4.823E-008 atm-m3/mole (4.886E-003 Pa-m3/mole)

VP: 9.87E-009 mm Hg (source: MPBPVP)

WS: 0.0998 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.47 (KowWin est)

Log Kaw used: -8.174 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.644

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2854

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0151 (months )

Biowin4 (Primary Survey Model) : 3.6303 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6144

Biowin6 (MITI Non-Linear Model): 0.4070

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6717

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): 5.91E-005 Pa (4.43E-007 mm Hg)

Log Koa (Koawin est ): 13.644

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

Mackay model : 0.0508

Octanol/air (Koa) model: 10.8

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.647

Mackay model : 0.802

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 270.8646 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 278.4646 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 28.432 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 27.656 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.725 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.135E+006 L/kg (MCI method)

Log Koc: 6.055 (MCI method)

Koc : 1.155E+004 L/kg (Kow method)

Log Koc: 4.063 (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 = 3.274 (BCF = 1880 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4744 days (HL = 2.981 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.046 (BCF = 1112)

Log BAF Arnot-Gobas method (upper trophic) = 3.099 (BAF = 1255)

log Kow used: 5.47 (estimated)

Volatilization from Water:

Henry LC: 1.64E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.871E+006 hours (2.863E+005 days)

Half-Life from Model Lake : 7.496E+007 hours (3.123E+006 days)

Removal In Wastewater Treatment:

Total removal: 87.89 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 87.15 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 0.00114 0.767 1000

Water 1.64 1.44e+003 1000

Soil 43.3 2.88e+003 1000

Sediment 55.1 1.3e+004 0

Persistence Time: 5.57e+003 hr

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