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CAS Number: 152369-65-8
SMILES : CC1(C2CCC3(C(C2(C=CC1(=O))C)CC=C4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C
CHEM :
MOL FOR: C30 H44 O2
MOL WT : 436.68
------------------------------ 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) = 7.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-010 (Modified Grain method)
Subcooled liquid VP: 2.33E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.11E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003792
log Kow used: 7.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.004047 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.72E-008 atm-m3/mole (2.75E-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: 3.727E-010 atm-m3/mole (3.777E-005 Pa-m3/mole)
VP: 2.46E-012 mm Hg (source: MPBPVP)
WS: 0.00379 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.25 (KowWin est)
Log Kaw used: -5.954 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.204
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2144
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3110 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5577 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3007
Biowin6 (MITI Non-Linear Model): 0.0119
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5955
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): 3.11E-008 Pa (2.33E-010 mm Hg)
Log Koa (Koawin est ): 13.204
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 96.6
Octanol/air (Koa) model: 3.93
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.6221 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.579 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.768750 E-17 cm3/molecule-sec
Half-Life = 0.131 Days (at 7E11 mol/cm3)
Half-Life = 3.137 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.835E+005 L/kg (MCI method)
Log Koc: 5.894 (MCI method)
Koc : 5.241E+004 L/kg (Kow method)
Log Koc: 4.719 (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 = 4.003 (BCF = 1.008e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0601 days (HL = 114.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.677 (BCF = 4754)
Log BAF Arnot-Gobas method (upper trophic) = 6.568 (BAF = 3.694e+006)
log Kow used: 7.25 (estimated)
Volatilization from Water:
Henry LC: 2.72E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.498E+004 hours (1874 days)
Half-Life from Model Lake : 4.909E+005 hours (2.045E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.0043 0.846 1000
Water 1.54 4.32e+003 1000
Soil 47.5 8.64e+003 1000
Sediment 51 3.89e+004 0
Persistence Time: 9.02e+003 hr