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CAS Number: 117568-34-0

SMILES : CC1=CCc2c(cc(c(c2CC(=CCC1)C)O)c3cc(c4c(c3O)CC(=CCCC(=CC4)C)C)OC)OC

CHEM :

MOL FOR: C34 H42 O4

MOL WT : 514.71

------------------------------ 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) = 12.15

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

Boiling Pt (deg C): 657.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 286.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.39E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 1.85E-015 (Modified Grain method)

Subcooled liquid VP: 1.08E-014 mm Hg (25 deg C, Mod-Grain method)

: 1.45E-012 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.3e-008

log Kow used: 12.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.6185e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 4.89E-013 atm-m3/mole (4.95E-008 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: 1.012E-010 atm-m3/mole (1.026E-005 Pa-m3/mole)

VP: 1.39E-017 mm Hg (source: MPBPVP)

WS: 9.3E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.15 (KowWin est)

Log Kaw used: -10.699 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.849

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2166

Biowin2 (Non-Linear Model) : 0.9869

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7588 (months )

Biowin4 (Primary Survey Model) : 3.0646 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.4004

Biowin6 (MITI Non-Linear Model): 0.0004

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5760

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): 1.44E-012 Pa (1.08E-014 mm Hg)

Log Koa (Koawin est ): 22.849

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

Mackay model : 2.08E+006

Octanol/air (Koa) model: 1.73E+010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 514.1293 E-12 cm3/molecule-sec

Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.979 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec

Half-Life = 0.007 Days (at 7E11 mol/cm3)

Half-Life = 9.594 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.548E+008 L/kg (MCI method)

Log Koc: 8.550 (MCI method)

Koc : 1.234E+008 L/kg (Kow method)

Log Koc: 8.091 (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 = 1.603 (BCF = 40.07 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.0811 days (HL = 120.5 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.012 (BCF = 1.027)

Log BAF Arnot-Gobas method (upper trophic) = 2.545 (BAF = 350.6)

log Kow used: 12.15 (estimated)

Volatilization from Water:

Henry LC: 4.89E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.716E+009 hours (1.132E+008 days)

Half-Life from Model Lake : 2.963E+010 hours (1.235E+009 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0034 0.121 1000

Water 13 1.44e+003 1000

Soil 81.8 2.88e+003 1000

Sediment 5.2 1.3e+004 0

Persistence Time: 1.7e+003 hr

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