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CAS Num: 054200-50-9

SMILES : O=C(OCC(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C)C

CHEM : 1-Phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimet

hyl-7-(1-methylethyl)-, acetate, 1R-(1.alpha.,4a

MOL FOR: C22 H34 O2

MOL WT : 330.52

------------------------------ 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) = 7.24

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

Boiling Pt (deg C): 373.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 127.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.41E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000454 (Modified Grain method)

Subcooled liquid VP: 3.63E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00484 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.005342

log Kow used: 7.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.010401 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.87E-003 atm-m3/mole (2.91E+002 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: 2.776E-004 atm-m3/mole (2.813E+001 Pa-m3/mole)

VP: 3.41E-006 mm Hg (source: MPBPVP)

WS: 0.00534 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.24 (KowWin est)

Log Kaw used: -0.931 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.171

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3965

Biowin2 (Non-Linear Model) : 0.2589

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1847 (months )

Biowin4 (Primary Survey Model) : 3.2930 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3643

Biowin6 (MITI Non-Linear Model): 0.1064

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9865

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): 0.00484 Pa (3.63E-005 mm Hg)

Log Koa (Koawin est ): 8.171

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

Mackay model : 0.00062

Octanol/air (Koa) model: 3.64E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0219

Mackay model : 0.0472

Octanol/air (Koa) model: 0.0029

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 278.9843 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.604 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec

Half-Life = 0.001 Days (at 7E11 mol/cm3)

Half-Life = 1.650 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0346 (Junge-Pankow, Mackay avg)

0.0029 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.489E+005 L/kg (MCI method)

Log Koc: 5.173 (MCI method)

Koc : 7.314E+004 L/kg (Kow method)

Log Koc: 4.864 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec

Kb Half-Life at pH 8: 200.716 days

Kb Half-Life at pH 7: 5.495 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 4.007 (BCF = 1.017e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9891 days (HL = 9.753 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.906 (BCF = 805.7)

Log BAF Arnot-Gobas method (upper trophic) = 4.561 (BAF = 3.641e+004)

log Kow used: 7.24 (estimated)

Volatilization from Water:

Henry LC: 0.00287 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.226 hours

Half-Life from Model Lake : 176.7 hours (7.364 days)

Removal In Wastewater Treatment:

Total removal: 93.94 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.04 percent

Total to Air: 0.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00084 0.0267 1000

Water 5.27 1.44e+003 1000

Soil 64.7 2.88e+003 1000

Sediment 30 1.3e+004 0

Persistence Time: 2.11e+003 hr

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