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CAS Number: 74751-39-6
SMILES : CC1(C2C(=O)C(C3(C(C2(C(O1)CC(=O)OC)C)CCC4(C35C(O5)C(=O)OC4c6cocc6)C)C
)O)C
CHEM :
MOL FOR: C27 H34 O9
MOL WT : 502.57
------------------------------ 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) = 1.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 592.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.69E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-013 (Modified Grain method)
Subcooled liquid VP: 2.53E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.38E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 70.52
log Kow used: 1.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 395.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-016 atm-m3/mole (1.22E-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: 7.211E-018 atm-m3/mole (7.307E-013 Pa-m3/mole)
VP: 7.69E-016 mm Hg (source: MPBPVP)
WS: 70.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.76 (KowWin est)
Log Kaw used: -14.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5922
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4285 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9011 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6928
Biowin6 (MITI Non-Linear Model): 0.0774
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0124
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): 3.37E-011 Pa (2.53E-013 mm Hg)
Log Koa (Koawin est ): 16.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E+004
Octanol/air (Koa) model: 2.88E+003
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 = 127.7454 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.005 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 375.7 L/kg (MCI method)
Log Koc: 2.575 (MCI method)
Koc : 23.46 L/kg (Kow method)
Log Koc: 1.370 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.260E-002 L/mol-sec
Kb Half-Life at pH 8: 97.114 days
Kb Half-Life at pH 7: 2.659 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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 = 0.826 (BCF = 6.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3473 days (HL = 0.004495 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.258 (BCF = 1.81)
Log BAF Arnot-Gobas method (upper trophic) = 0.258 (BAF = 1.81)
log Kow used: 1.76 (estimated)
Volatilization from Water:
Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.094E+013 hours (4.557E+011 days)
Half-Life from Model Lake : 1.193E+014 hours (4.972E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 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 0.00147 2.01 1000
Water 7.28 4.32e+003 1000
Soil 92.5 8.64e+003 1000
Sediment 0.186 3.89e+004 0
Persistence Time: 6.1e+003 hr