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CAS Number: 34209-69-3
SMILES : COc1c(cc(cc1)CC2COC(=O)C2(Cc3cc(c(cc3)O)OC)O)OC
CHEM :
MOL FOR: C21 H24 O7
MOL WT : 388.42
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 543.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.79E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 6.39E-012 (Modified Grain method)
Subcooled liquid VP: 8.34E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1143
log Kow used: 1.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 83.004 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.96E-015 atm-m3/mole (4.01E-010 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: 2.142E-017 atm-m3/mole (2.170E-012 Pa-m3/mole)
VP: 4.79E-014 mm Hg (source: MPBPVP)
WS: 1.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.18 (KowWin est)
Log Kaw used: -12.791 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.971
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1738
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0012 (months )
Biowin4 (Primary Survey Model) : 3.4969 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5892
Biowin6 (MITI Non-Linear Model): 0.3211
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1530
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): 1.11E-009 Pa (8.34E-012 mm Hg)
Log Koa (Koawin est ): 13.971
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.7E+003
Octanol/air (Koa) model: 23
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.7880 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.299 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)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3300 L/kg (MCI method)
Log Koc: 3.518 (MCI method)
Koc : 23.96 L/kg (Kow method)
Log Koc: 1.379 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.447 (BCF = 2.799 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6396 days (HL = 0.002293 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.082 (BCF = 1.209)
Log BAF Arnot-Gobas method (upper trophic) = 0.082 (BAF = 1.209)
log Kow used: 1.18 (estimated)
Volatilization from Water:
Henry LC: 3.96E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.914E+011 hours (1.214E+010 days)
Half-Life from Model Lake : 3.179E+012 hours (1.324E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.00291 2.6 1000
Water 8.81 1.44e+003 1000
Soil 89.1 2.88e+003 1000
Sediment 2.1 1.3e+004 0
Persistence Time: 2.82e+003 hr