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CAS Num: 000058-95-7

SMILES : O=C(Oc(c(c(c(OC(CC1)(CCCC(CCCC(CCCC(C)C)C)C)C)c12)C)C)c2C)C

CHEM : 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trime

thyltridecyl)-, acetate, 2R- 2R*(4R*,8R*) -

MOL FOR: C31 H52 O3

MOL WT : 472.76

------------------------------ 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) = 12.26

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

Boiling Pt (deg C): 493.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 202.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.03E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 5.37E-006 (Modified Grain method)

MP (exp database): -27.5 deg C

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

Water Solubility at 25 deg C (mg/L): 3.653e-008

log Kow used: 12.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.7276e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.11E-004 atm-m3/mole (4.17E+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: 6.863E-001 atm-m3/mole (6.953E+004 Pa-m3/mole)

VP: 4.03E-008 mm Hg (source: MPBPVP)

WS: 3.65E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.26 (KowWin est)

Log Kaw used: -1.775 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.035

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8633

Biowin2 (Non-Linear Model) : 0.9612

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7250 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.0442 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2959

Biowin6 (MITI Non-Linear Model): 0.0964

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2465

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): 5.37E-006 Pa (4.03E-008 mm Hg)

Log Koa (Koawin est ): 14.035

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

Mackay model : 0.558

Octanol/air (Koa) model: 26.6

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.953

Mackay model : 0.978

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 191.1146 E-12 cm3/molecule-sec

Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.672 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.965 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.484E+006 L/kg (MCI method)

Log Koc: 6.929 (MCI method)

Koc : 4.975E+007 L/kg (Kow method)

Log Koc: 7.697 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.460E-001 L/mol-sec

Kb Half-Life at pH 8: 32.612 days

Kb Half-Life at pH 7: 326.124 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.549 (BCF = 35.38 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2839 days (HL = 19.23 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9133)

Log BAF Arnot-Gobas method (upper trophic) = 0.975 (BAF = 9.443)

log Kow used: 12.26 (estimated)

Volatilization from Water:

Henry LC: 0.000411 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.316 hours

Half-Life from Model Lake : 240.3 hours (10.01 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 0.0139 1.34 1000

Water 6.4 4.32e+003 1000

Soil 93.5 8.64e+003 1000

Sediment 0.0774 3.89e+004 0

Persistence Time: 4.5e+003 hr

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