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CAS Number: 97804-04-1
SMILES : CC1(C(=O)C2(CC3=CCCC4(C3=C(C2(C5(C16C(O6)C(=O)O5)C)O)C(=O)OC4c7cocc7)
C)O)C
CHEM :
MOL FOR: C26 H26 O9
MOL WT : 482.49
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 647.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 281.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.95E-016 (Modified Grain method)
Subcooled liquid VP: 1E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.33E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.158
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.75 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.25E-016 atm-m3/mole (7.35E-011 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: 8.059E-019 atm-m3/mole (8.166E-014 Pa-m3/mole)
VP: 1.47E-018 mm Hg (source: MPBPVP)
WS: 1.16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -13.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5779
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1095 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6569 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5835
Biowin6 (MITI Non-Linear Model): 0.1109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4403
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): 1.33E-013 Pa (1E-015 mm Hg)
Log Koa (Koawin est ): 16.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E+007
Octanol/air (Koa) model: 2.08E+004
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 = 207.6970 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.618 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
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 : 74.53 L/kg (MCI method)
Log Koc: 1.872 (MCI method)
Koc : 90.5 L/kg (Kow method)
Log Koc: 1.957 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.843E-006 L/mol-sec
Ka Half-Life at pH 7: 1.191E+005 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.910 (BCF = 81.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7266 days (HL = 0.01877 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.924 (BCF = 8.396)
Log BAF Arnot-Gobas method (upper trophic) = 0.924 (BAF = 8.396)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 7.25E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.774E+012 hours (7.391E+010 days)
Half-Life from Model Lake : 1.935E+013 hours (8.063E+011 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 0.0105 0.487 1000
Water 21.4 4.32e+003 1000
Soil 78.5 8.64e+003 1000
Sediment 0.126 3.89e+004 0
Persistence Time: 2.17e+003 hr