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CAS Number: 472-37-7
SMILES : Oc(cc(c1CC2)C(CCC3(=O))(C2C3(C)C)C)c(c1)C(C)C
CHEM : 2(1H)-Phenanthrenone, 3,4,4a,9,10,10a-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) = 5.57
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): 0.8108
log Kow used: 5.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9408 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-009 atm-m3/mole (1.28E-004 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: 3.350E-008 atm-m3/mole (3.394E-003 Pa-m3/mole)
VP: 6.87E-008 mm Hg (source: MPBPVP)
WS: 0.811 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.57 (KowWin est)
Log Kaw used: -7.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4686
Biowin2 (Non-Linear Model) : 0.0433
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9952 (months )
Biowin4 (Primary Survey Model) : 2.9878 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1602
Biowin6 (MITI Non-Linear Model): 0.0487
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2560
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 ): 12.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0128
Octanol/air (Koa) model: 1.77
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.316
Mackay model : 0.506
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.6396 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.982 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)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.771E+004 L/kg (MCI method)
Log Koc: 4.679 (MCI method)
Koc : 2.336E+004 L/kg (Kow method)
Log Koc: 4.368 (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 = 3.343 (BCF = 2202 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1588 days (HL = 0.6937 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.433 (BCF = 271.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.438 (BAF = 273.9)
log Kow used: 5.57 (estimated)
Volatilization from Water:
Henry LC: 1.26E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.054E+005 hours (3.356E+004 days)
Half-Life from Model Lake : 8.787E+006 hours (3.661E+005 days)
Removal In Wastewater Treatment:
Total removal: 89.10 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.35 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 0.00634 1.96 1000
Water 6.33 1.44e+003 1000
Soil 71.7 2.88e+003 1000
Sediment 22 1.3e+004 0
Persistence Time: 3.28e+003 hr