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CAS Number: 87402-76-4
SMILES : COc1c(ccc(c1)CC2COC(C2(Cc3cc(c(cc3)O)OC)O)O)O
CHEM :
MOL FOR: C20 H24 O7
MOL WT : 376.41
------------------------------ 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) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 537.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.44E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.25E-012 (Modified Grain method)
Subcooled liquid VP: 3.89E-012 mm Hg (25 deg C, Mod-Grain method)
: 5.19E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 238.9
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24260 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.91E-023 atm-m3/mole (4.97E-018 Pa-m3/mole)
Group Method: 7.92E-024 atm-m3/mole (8.02E-019 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.058E-017 atm-m3/mole (5.126E-012 Pa-m3/mole)
VP: 2.44E-014 mm Hg (source: MPBPVP)
WS: 239 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -20.697 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8006
Biowin2 (Non-Linear Model) : 0.7497
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1534 (months )
Biowin4 (Primary Survey Model) : 3.3675 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3248
Biowin6 (MITI Non-Linear Model): 0.0505
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1216
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): 5.19E-010 Pa (3.89E-012 mm Hg)
Log Koa (Koawin est ): 22.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.78E+003
Octanol/air (Koa) model: 3.61E+009
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 = 206.0161 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.623 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 : 177.4 L/kg (MCI method)
Log Koc: 2.249 (MCI method)
Koc : 18.63 L/kg (Kow method)
Log Koc: 1.270 (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 = 0.635 (BCF = 4.318 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4812 days (HL = 0.003302 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.161 (BCF = 1.447)
Log BAF Arnot-Gobas method (upper trophic) = 0.161 (BAF = 1.447)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 4.91E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.313E+019 hours (9.639E+017 days)
Half-Life from Model Lake : 2.524E+020 hours (1.052E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 9.38e-011 1.25 1000
Water 13.2 1.44e+003 1000
Soil 86.6 2.88e+003 1000
Sediment 0.148 1.3e+004 0
Persistence Time: 2.47e+003 hr