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CAS Number: 62008-04-2
SMILES : O=C(OC5C1=COC(OC(=O)C)C1C4(C(C2(C(C3(C(CC2)C(C)(C)CCC3)C)CC4O)C)(C)C5
)C)C
CHEM :
MOL FOR: C30 H46 O6
MOL WT : 502.70
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-010 (Modified Grain method)
Subcooled liquid VP: 1.19E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-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): 0.1159
log Kow used: 5.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4782 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-011 atm-m3/mole (1.89E-006 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: 6.278E-012 atm-m3/mole (6.361E-007 Pa-m3/mole)
VP: 1.1E-012 mm Hg (source: MPBPVP)
WS: 0.116 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.02 (KowWin est)
Log Kaw used: -9.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.137
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2517
Biowin2 (Non-Linear Model) : 0.0010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4594 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9329 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6270
Biowin6 (MITI Non-Linear Model): 0.0415
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9293
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): 1.59E-008 Pa (1.19E-010 mm Hg)
Log Koa (Koawin est ): 14.137
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 189
Octanol/air (Koa) model: 33.7
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 = 162.1836 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.791 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec
Half-Life = 0.031 Days (at 7E11 mol/cm3)
Half-Life = 44.639 Min
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 : 3.006E+004 L/kg (MCI method)
Log Koc: 4.478 (MCI method)
Koc : 1171 L/kg (Kow method)
Log Koc: 3.069 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.611E-003 L/mol-sec
Kb Half-Life at pH 8: 3.914 years
Kb Half-Life at pH 7: 39.144 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.976 (BCF = 947 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0631 days (HL = 0.8648 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.541 (BCF = 347.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.542 (BAF = 348.6)
log Kow used: 5.02 (estimated)
Volatilization from Water:
Henry LC: 1.87E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.02E+007 hours (2.925E+006 days)
Half-Life from Model Lake : 7.658E+008 hours (3.191E+007 days)
Removal In Wastewater Treatment:
Total removal: 78.33 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.64 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 0.00432 0.506 1000
Water 4.78 4.32e+003 1000
Soil 78.1 8.64e+003 1000
Sediment 17.1 3.89e+004 0
Persistence Time: 5.43e+003 hr