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CAS Number: 64703-88-4
SMILES : CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O
)O)O)O)O)O
CHEM :
MOL FOR: C27 H44 O16
MOL WT : 624.64
------------------------------ 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) = -4.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 848.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.21E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 4.28E-025 (Modified Grain method)
Subcooled liquid VP: 1.65E-023 mm Hg (25 deg C, Mod-Grain method)
: 2.19E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-028 atm-m3/mole (1.65E-023 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: 2.638E-033 atm-m3/mole (2.673E-028 Pa-m3/mole)
VP: 3.21E-027 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.92 (KowWin est)
Log Kaw used: -26.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.256
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3161
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3554 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2918 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0650
Biowin6 (MITI Non-Linear Model): 0.0155
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1197
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.2E-021 Pa (1.65E-023 mm Hg)
Log Koa (Koawin est ): 21.256
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E+015
Octanol/air (Koa) model: 4.43E+008
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 = 290.2311 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.534 Min
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 : 846.6 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 0.0007282 L/kg (Kow method)
Log Koc: -3.138 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.912E-004 L/mol-sec
Kb Half-Life at pH 8: 56.143 years
Kb Half-Life at pH 7: 561.425 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.5590 days (HL = 2.761e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.92 (estimated)
Volatilization from Water:
Henry LC: 1.63E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.977E+024 hours (3.741E+023 days)
Half-Life from Model Lake : 9.793E+025 hours (4.081E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.000812 0.404 1000
Water 18.5 208 1000
Soil 81.1 416 1000
Sediment 0.399 1.87e+003 0
Persistence Time: 461 hr