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CAS Number: 27210-57-7
SMILES : CC(C)C1=Cc2c(c3c(cc2)C(CCC3)(C)C)C(=O)C1(=O)
CHEM : 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
MOL FOR: C19 H22 O2
MOL WT : 282.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 399.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.19E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.59E-005 (Modified Grain method)
Subcooled liquid VP: 8.48E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00113 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05297
log Kow used: 6.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.068086 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-008 atm-m3/mole (1.95E-003 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: 2.939E-006 atm-m3/mole (2.978E-001 Pa-m3/mole)
VP: 4.19E-007 mm Hg (source: MPBPVP)
WS: 0.053 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.40 (KowWin est)
Log Kaw used: -6.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4838
Biowin2 (Non-Linear Model) : 0.1046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2882 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2184 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1030
Biowin6 (MITI Non-Linear Model): 0.0096
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6085
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): 0.00113 Pa (8.48E-006 mm Hg)
Log Koa (Koawin est ): 12.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00265
Octanol/air (Koa) model: 0.782
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0875
Mackay model : 0.175
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.9805 E-12 cm3/molecule-sec
Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.057 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.131 (Junge-Pankow, Mackay avg)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 325.7 L/kg (MCI method)
Log Koc: 2.513 (MCI method)
Koc : 1.015E+004 L/kg (Kow method)
Log Koc: 4.007 (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 v3.00):
Log BCF from regression-based method = 3.891 (BCF = 7778 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9325 days (HL = 8.561 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.326 (BCF = 2121)
Log BAF Arnot-Gobas method (upper trophic) = 4.228 (BAF = 1.692e+004)
log Kow used: 6.40 (estimated)
Volatilization from Water:
Henry LC: 1.93E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.098E+004 hours (2124 days)
Half-Life from Model Lake : 5.563E+005 hours (2.318E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.28 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.51 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 0.0493 1.52 1000
Water 18 900 1000
Soil 81.6 1.8e+003 1000
Sediment 0.293 8.1e+003 0
Persistence Time: 1.16e+003 hr