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CAS Number: 114567-48-5
SMILES : CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C
CHEM :
MOL FOR: C31 H52 O5
MOL WT : 504.76
------------------------------ 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) = 6.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 576.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.63E-014 (Modified Grain method)
Subcooled liquid VP: 5.28E-014 mm Hg (25 deg C, Mod-Grain method)
: 7.04E-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): 0.004805
log Kow used: 6.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.146 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-012 atm-m3/mole (2.80E-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: 2.723E-014 atm-m3/mole (2.759E-009 Pa-m3/mole)
VP: 1.97E-016 mm Hg (source: MPBPVP)
WS: 0.00481 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.02 (KowWin est)
Log Kaw used: -9.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.968
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4355
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3119 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5792 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2157
Biowin6 (MITI Non-Linear Model): 0.0081
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8307
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): 7.04E-012 Pa (5.28E-014 mm Hg)
Log Koa (Koawin est ): 15.968
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.26E+005
Octanol/air (Koa) model: 2.28E+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 = 202.8546 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 4.125E+004 L/kg (MCI method)
Log Koc: 4.615 (MCI method)
Koc : 3444 L/kg (Kow method)
Log Koc: 3.537 (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 = 3.640 (BCF = 4368 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4261 days (HL = 2.668 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.951 (BCF = 892.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.086 (BAF = 1218)
log Kow used: 6.02 (estimated)
Volatilization from Water:
Henry LC: 2.76E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.766E+008 hours (1.986E+007 days)
Half-Life from Model Lake : 5.199E+009 hours (2.166E+008 days)
Removal In Wastewater Treatment:
Total removal: 92.24 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.47 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 0.00754 0.944 1000
Water 4.4 4.32e+003 1000
Soil 75 8.64e+003 1000
Sediment 20.6 3.89e+004 0
Persistence Time: 5.71e+003 hr