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CAS Number: 14101-61-2

SMILES : Cc1c(cc2CCC(Oc2c1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

CHEM :

MOL FOR: C28 H42 O2

MOL WT : 410.65

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 11.38

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

Boiling Pt (deg C): 489.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 200.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.65E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.29E-008 (Modified Grain method)

Subcooled liquid VP: 6.92E-009 mm Hg (25 deg C, Mod-Grain method)

: 9.23E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.929e-006

log Kow used: 11.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.0978e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 3.61E-006 atm-m3/mole (3.66E-001 Pa-m3/mole)

Group Method: 7.39E-007 atm-m3/mole (7.48E-002 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: 2.703E-005 atm-m3/mole (2.739E+000 Pa-m3/mole)

VP: 9.65E-011 mm Hg (source: MPBPVP)

WS: 1.93E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.38 (KowWin est)

Log Kaw used: -3.831 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.211

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7798

Biowin2 (Non-Linear Model) : 0.5848

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8533 (months )

Biowin4 (Primary Survey Model) : 3.0131 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1898

Biowin6 (MITI Non-Linear Model): 0.0289

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7827

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): 9.23E-007 Pa (6.92E-009 mm Hg)

Log Koa (Koawin est ): 15.211

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

Mackay model : 3.25

Octanol/air (Koa) model: 399

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.992

Mackay model : 0.996

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 477.0667 E-12 cm3/molecule-sec

Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.143 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 12.793 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.994 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.512E+007 L/kg (MCI method)

Log Koc: 7.179 (MCI method)

Koc : 2.77E+007 L/kg (Kow method)

Log Koc: 7.442 (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 = 1.980 (BCF = 95.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.1885 days (HL = 154.3 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.266 (BCF = 1.844)

Log BAF Arnot-Gobas method (upper trophic) = 3.450 (BAF = 2821)

log Kow used: 11.38 (estimated)

Volatilization from Water:

Henry LC: 7.39E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1608 hours (66.98 days)

Half-Life from Model Lake : 1.771E+004 hours (737.8 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 0.00444 0.153 1000

Water 13.7 1.44e+003 1000

Soil 84.9 2.88e+003 1000

Sediment 1.38 1.3e+004 0

Persistence Time: 1.64e+003 hr

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