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CAS Number: 18184-25-3
SMILES : CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(C(C5)O)(C(=O)O6)C)C)C)
C)C
CHEM :
MOL FOR: C30 H44 O5
MOL WT : 484.68
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 590.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 254.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.26E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 3.02E-014 (Modified Grain method)
Subcooled liquid VP: 7.27E-014 mm Hg (25 deg C, Mod-Grain method)
: 9.69E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.005947
log Kow used: 6.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.011039 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.65E-013 atm-m3/mole (7.75E-008 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: 2.424E-014 atm-m3/mole (2.456E-009 Pa-m3/mole)
VP: 2.26E-016 mm Hg (source: MPBPVP)
WS: 0.00595 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.06 (KowWin est)
Log Kaw used: -10.505 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.565
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2722
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0809 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5400 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7439
Biowin6 (MITI Non-Linear Model): 0.1362
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8909
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): 9.69E-012 Pa (7.27E-014 mm Hg)
Log Koa (Koawin est ): 16.565
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E+005
Octanol/air (Koa) model: 9.02E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.8132 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.099 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7737 L/kg (MCI method)
Log Koc: 3.889 (MCI method)
Koc : 3839 L/kg (Kow method)
Log Koc: 3.584 (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 = 3.668 (BCF = 4656 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7242 days (HL = 5.299 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.223 (BCF = 1672)
Log BAF Arnot-Gobas method (upper trophic) = 3.609 (BAF = 4063)
log Kow used: 6.06 (estimated)
Volatilization from Water:
Henry LC: 7.65E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.685E+009 hours (7.021E+007 days)
Half-Life from Model Lake : 1.838E+010 hours (7.659E+008 days)
Removal In Wastewater Treatment:
Total removal: 92.39 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.62 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 0.0188 2.17 1000
Water 5.84 4.32e+003 1000
Soil 89.3 8.64e+003 1000
Sediment 4.85 3.89e+004 0
Persistence Time: 4.92e+003 hr