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CAS Number: 73340-41-7
SMILES : COc1c(c2c(cc1)C3COc4c(C3O2)ccc(c4)O)OC
CHEM :
MOL FOR: C17 H16 O5
MOL WT : 300.31
------------------------------ 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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 419.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.92E-006 (Modified Grain method)
Subcooled liquid VP: 5.19E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.93E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 60.65
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8647 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-013 atm-m3/mole (1.20E-008 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: 9.382E-011 atm-m3/mole (9.506E-006 Pa-m3/mole)
VP: 1.44E-008 mm Hg (source: MPBPVP)
WS: 60.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -11.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.693
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3027
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2846 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6941 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7060
Biowin6 (MITI Non-Linear Model): 0.7381
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8243
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): 6.92E-005 Pa (5.19E-007 mm Hg)
Log Koa (Koawin est ): 14.693
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0434
Octanol/air (Koa) model: 121
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.61
Mackay model : 0.776
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 223.4678 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.574 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.693 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.437E+004 L/kg (MCI method)
Log Koc: 4.735 (MCI method)
Koc : 1184 L/kg (Kow method)
Log Koc: 3.073 (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 = 1.896 (BCF = 78.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2221 days (HL = 0.05997 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.368 (BCF = 23.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.368 (BAF = 23.33)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 1.19E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.526E+009 hours (3.553E+008 days)
Half-Life from Model Lake : 9.301E+010 hours (3.876E+009 days)
Removal In Wastewater Treatment:
Total removal: 10.58 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.41 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 2.11e-006 1.15 1000
Water 7.5 900 1000
Soil 70 1.8e+003 1000
Sediment 22.5 8.1e+003 0
Persistence Time: 2.35e+003 hr