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CAS Number: 13508-03-7
SMILES : CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O))C
CHEM :
MOL FOR: C20 H30 O1
MOL WT : 286.46
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 355.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00151 (Modified Grain method)
Subcooled liquid VP: 9.56E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0128 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01482
log Kow used: 7.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.34792 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.89E-004 atm-m3/mole (1.00E+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: 2.874E-004 atm-m3/mole (2.912E+001 Pa-m3/mole)
VP: 1.13E-005 mm Hg (source: MPBPVP)
WS: 0.0148 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.02 (KowWin est)
Log Kaw used: -1.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5279
Biowin2 (Non-Linear Model) : 0.9355
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1642 (months )
Biowin4 (Primary Survey Model) : 3.3242 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5142
Biowin6 (MITI Non-Linear Model): 0.3385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0681
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): 0.0127 Pa (9.56E-005 mm Hg)
Log Koa (Koawin est ): 8.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000235
Octanol/air (Koa) model: 6.35E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00843
Mackay model : 0.0185
Octanol/air (Koa) model: 0.00506
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 332.3448 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.172 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.141 Min
Fraction sorbed to airborne particulates (phi):
0.0135 (Junge-Pankow, Mackay avg)
0.00506 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.44E+004 L/kg (MCI method)
Log Koc: 4.158 (MCI method)
Koc : 3.791E+004 L/kg (Kow method)
Log Koc: 4.579 (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 = 4.113 (BCF = 1.298e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7582 days (HL = 57.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.659 (BCF = 4565)
Log BAF Arnot-Gobas method (upper trophic) = 6.159 (BAF = 1.443e+006)
log Kow used: 7.02 (estimated)
Volatilization from Water:
Henry LC: 0.000989 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.729 hours
Half-Life from Model Lake : 171.7 hours (7.154 days)
Removal In Wastewater Treatment:
Total removal: 93.87 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.01 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000885 0.0186 1000
Water 7.77 1.44e+003 1000
Soil 86.6 2.88e+003 1000
Sediment 5.65 1.3e+004 0
Persistence Time: 1.52e+003 hr