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CAS Number: 99343-73-4
SMILES : CC1(C(=O)C2(CC34C(O3)CCC5(C4=C(C2(C6(C17C(O7)C(=O)O6)C)O)C(=O)OC5c8co
cc8)C)O)C
CHEM :
MOL FOR: C26 H26 O10
MOL WT : 498.49
------------------------------ 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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 651.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 283.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.72E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3E-016 (Modified Grain method)
Subcooled liquid VP: 7.06E-016 mm Hg (25 deg C, Mod-Grain method)
: 9.41E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.21
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 626.86 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, Poly
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.33E-018 atm-m3/mole (3.38E-013 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: 4.487E-020 atm-m3/mole (4.546E-015 Pa-m3/mole)
VP: 9.72E-019 mm Hg (source: MPBPVP)
WS: 14.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -15.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.866
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1168
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8533 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4707 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6112
Biowin6 (MITI Non-Linear Model): 0.0824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9188
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): 9.41E-014 Pa (7.06E-016 mm Hg)
Log Koa (Koawin est ): 17.866
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E+007
Octanol/air (Koa) model: 1.8E+005
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 = 156.8366 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.818 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Reaction With Nitrate Radicals May Be Important!
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 : 17.22 L/kg (MCI method)
Log Koc: 1.236 (MCI method)
Koc : 12.35 L/kg (Kow method)
Log Koc: 1.092 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.180E+012 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.766E+011 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 0.000 seconds [cis-isomer]
Ka Half-Life at pH 7: 0.000 seconds [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.990 (BCF = 9.764 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9566 days (HL = 0.01105 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.454 (BCF = 2.842)
Log BAF Arnot-Gobas method (upper trophic) = 0.454 (BAF = 2.842)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 3.33E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.926E+014 hours (1.636E+013 days)
Half-Life from Model Lake : 4.282E+015 hours (1.784E+014 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 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 0.0262 1.62 1000
Water 36.8 4.32e+003 1000
Soil 63.1 8.64e+003 1000
Sediment 0.104 3.89e+004 0
Persistence Time: 1.69e+003 hr