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CAS Number: 64703-87-3
SMILES : CC(C)CC(=O)OC1C2C(C3C(C2(CO)O)O3)C(=CO1)COC4C(C(C(C(O4)COC5C(C(C(C(O5
)CO)O)O)O)O)O)O
CHEM :
MOL FOR: C27 H42 O17
MOL WT : 638.63
------------------------------ 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) = -5.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 852.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.49E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 3.33E-025 (Modified Grain method)
Subcooled liquid VP: 1.28E-023 mm Hg (25 deg C, Mod-Grain method)
: 1.7E-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: -5.55 (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:
Epoxides, mono
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-031 atm-m3/mole (2.03E-026 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: 2.092E-033 atm-m3/mole (2.120E-028 Pa-m3/mole)
VP: 2.49E-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: -5.55 (KowWin est)
Log Kaw used: -29.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.535
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3806
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9437 (weeks )
Biowin4 (Primary Survey Model) : 3.9790 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9116
Biowin6 (MITI Non-Linear Model): 0.0041
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5155
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): 1.71E-021 Pa (1.28E-023 mm Hg)
Log Koa (Koawin est ): 23.535
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E+015
Octanol/air (Koa) model: 8.41E+010
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 = 294.6079 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.140 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 : 194.2 L/kg (MCI method)
Log Koc: 2.288 (MCI method)
Koc : 0.0002649 L/kg (Kow method)
Log Koc: -3.577 (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)
Total Ka (acid-catalyzed) at 25 deg C : 1.227E-002 L/mol-sec
Ka Half-Life at pH 7: 17.896 years
(Total Ka applies to epoxide(s) only)
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) = -5.1216 days (HL = 7.557e-006 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: -5.55 (estimated)
Volatilization from Water:
Henry LC: 2.01E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.361E+027 hours (3.067E+026 days)
Half-Life from Model Lake : 8.03E+028 hours (3.346E+027 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 7.97e-007 0.401 1000
Water 17.8 360 1000
Soil 82 720 1000
Sediment 0.166 3.24e+003 0
Persistence Time: 763 hr