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CAS Number: 511-05-7
SMILES : Oc(cc(c1C(=O)C2)C(CCC3)(C2C3(C)C)C)c(c1)C(C)C
CHEM : 9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trim
ethyl-7-(1-methylethyl)-, (4aS-trans)- (9CI)
MOL FOR: C20 H28 O2
MOL WT : 300.44
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 399.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.87E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.15E-006 (Modified Grain method)
Subcooled liquid VP: 1.76E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000234 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.208
log Kow used: 6.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5833 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.11E-009 atm-m3/mole (4.16E-004 Pa-m3/mole)
Group Method: 7.22E-010 atm-m3/mole (7.31E-005 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: 1.306E-007 atm-m3/mole (1.323E-002 Pa-m3/mole)
VP: 6.87E-008 mm Hg (source: MPBPVP)
WS: 0.208 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.26 (KowWin est)
Log Kaw used: -6.775 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4140
Biowin2 (Non-Linear Model) : 0.0248
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0700 (months )
Biowin4 (Primary Survey Model) : 3.0563 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2356
Biowin6 (MITI Non-Linear Model): 0.0684
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2542
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): 0.000235 Pa (1.76E-006 mm Hg)
Log Koa (Koawin est ): 13.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0128
Octanol/air (Koa) model: 2.66
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.316
Mackay model : 0.506
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.0090 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.283 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.411 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.714E+004 L/kg (MCI method)
Log Koc: 4.673 (MCI method)
Koc : 5.625E+004 L/kg (Kow method)
Log Koc: 4.750 (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 = 3.214 (BCF = 1637 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3085 days (HL = 2.035 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.783 (BCF = 607.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.921 (BAF = 833.3)
log Kow used: 6.26 (estimated)
Volatilization from Water:
Henry LC: 7.22E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.406E+006 hours (5.857E+004 days)
Half-Life from Model Lake : 1.533E+007 hours (6.389E+005 days)
Removal In Wastewater Treatment:
Total removal: 92.99 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.22 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 0.00404 2.57 1000
Water 6.26 1.44e+003 1000
Soil 73.5 2.88e+003 1000
Sediment 20.2 1.3e+004 0
Persistence Time: 3.38e+003 hr