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CAS Number: 173075-45-1
SMILES : CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
CHEM :
MOL FOR: C30 H44 O4
MOL WT : 468.68
------------------------------ 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) = 7.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 561.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 241.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 4.42E-010 (Modified Grain method)
Subcooled liquid VP: 7.28E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.71E-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): 0.0004257
log Kow used: 7.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00036273 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.04E-012 atm-m3/mole (3.08E-007 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: 4.795E-009 atm-m3/mole (4.859E-004 Pa-m3/mole)
VP: 3.31E-012 mm Hg (source: MPBPVP)
WS: 0.000426 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.99 (KowWin est)
Log Kaw used: -9.906 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1250
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6346 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8989 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2251
Biowin6 (MITI Non-Linear Model): 0.0136
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6034
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): 9.71E-008 Pa (7.28E-010 mm Hg)
Log Koa (Koawin est ): 17.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 30.9
Octanol/air (Koa) model: 1.93E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.4766 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.688 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.947E+004 L/kg (MCI method)
Log Koc: 4.900 (MCI method)
Koc : 9.256E+004 L/kg (Kow method)
Log Koc: 4.966 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7757 days (HL = 59.67 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.944 (BCF = 878.7)
Log BAF Arnot-Gobas method (upper trophic) = 5.990 (BAF = 9.767e+005)
log Kow used: 7.99 (estimated)
Volatilization from Water:
Henry LC: 3.04E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.169E+008 hours (1.737E+007 days)
Half-Life from Model Lake : 4.548E+009 hours (1.895E+008 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00453 0.965 1000
Water 4.49 4.32e+003 1000
Soil 87.9 8.64e+003 1000
Sediment 7.61 3.89e+004 0
Persistence Time: 6.31e+003 hr