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CAS Number: 1843-03-4

SMILES : Oc(c(cc(c1C)C(c(c(cc(O)c2C(C)(C)C)C)c2)CC(c(c(cc(O)c3C(C)(C)C)C)c3)C)


CHEM : Phenol, 4,4 ,4 -(1-methyl-1-propanyl-3-ylidene)tris[2-(1,1-dimethyle


MOL FOR: C37 H52 O3

MOL WT : 544.82

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

Water Solubility (mg/L): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 12.70

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

Boiling Pt (deg C): 630.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 273.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 2.07E-013 (Modified Grain method)

MP (exp database): 183-190 deg C

Subcooled liquid VP: 6.89E-014 mm Hg (25 deg C, Mod-Grain method)

: 9.19E-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): 2.011e-008

log Kow used: 12.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.4482e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 2.36E-015 atm-m3/mole (2.39E-010 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: 5.525E-008 atm-m3/mole (5.599E-003 Pa-m3/mole)

VP: 1.55E-015 mm Hg (source: MPBPVP)

WS: 2.01E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.70 (KowWin est)

Log Kaw used: -13.016 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 25.716

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5572

Biowin2 (Non-Linear Model) : 0.0136

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.1537 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.3778 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3055

Biowin6 (MITI Non-Linear Model): 0.0004

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.5448

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): 9.19E-012 Pa (6.89E-014 mm Hg)

Log Koa (Koawin est ): 25.716

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

Mackay model : 3.27E+005

Octanol/air (Koa) model: 1.28E+013

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 = 208.6862 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.615 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 5.721E+009 L/kg (MCI method)

Log Koc: 9.757 (MCI method)

Koc : 2.821E+008 L/kg (Kow method)

Log Koc: 8.450 (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 = 1.111 (BCF = 12.91 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1477 days (HL = 14.05 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8985)

Log BAF Arnot-Gobas method (upper trophic) = 0.368 (BAF = 2.333)

log Kow used: 12.70 (estimated)

Volatilization from Water:

Henry LC: 2.36E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.791E+011 hours (2.413E+010 days)

Half-Life from Model Lake : 6.317E+012 hours (2.632E+011 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 0.00424 1.23 1000

Water 3.92 4.32e+003 1000

Soil 84.8 8.64e+003 1000

Sediment 11.2 3.89e+004 0

Persistence Time: 7.04e+003 hr

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