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CAS Number: 70110-59-7

SMILES : CCCCCCCCCCCCCCCCCCCCCc1cc(cc(c1)O)O

CHEM :

MOL FOR: C27 H48 O2

MOL WT : 404.68

------------------------------ 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) = 11.40

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

Boiling Pt (deg C): 499.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 212.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.95E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 7.93E-010 (Modified Grain method)

Subcooled liquid VP: 5.87E-010 mm Hg (25 deg C, Mod-Grain method)

: 7.82E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.994e-006

log Kow used: 11.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.1793e-006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.86E-008 atm-m3/mole (1.89E-003 Pa-m3/mole)

Group Method: 9.52E-008 atm-m3/mole (9.64E-003 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.589E-006 atm-m3/mole (1.610E-001 Pa-m3/mole)

VP: 5.95E-012 mm Hg (source: MPBPVP)

WS: 1.99E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.40 (KowWin est)

Log Kaw used: -6.119 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.519

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9496

Biowin2 (Non-Linear Model) : 0.8176

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6411 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5438 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5449

Biowin6 (MITI Non-Linear Model): 0.5586

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6860

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): 7.83E-008 Pa (5.87E-010 mm Hg)

Log Koa (Koawin est ): 17.519

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

Mackay model : 38.3

Octanol/air (Koa) model: 8.11E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 228.1798 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.563 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.595E+007 L/kg (MCI method)

Log Koc: 7.819 (MCI method)

Koc : 3.668E+007 L/kg (Kow method)

Log Koc: 7.564 (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 = 1.371 (BCF = 23.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9357 days (HL = 8.625 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.9597)

Log BAF Arnot-Gobas method (upper trophic) = 0.950 (BAF = 8.911)

log Kow used: 11.40 (estimated)

Volatilization from Water:

Henry LC: 9.52E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.237E+004 hours (515.6 days)

Half-Life from Model Lake : 1.352E+005 hours (5632 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 0.0444 1.13 1000

Water 16.2 900 1000

Soil 78.7 1.8e+003 1000

Sediment 5.05 8.1e+003 0

Persistence Time: 1.15e+003 hr

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