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CAS Number: 25713-96-6
SMILES : c1cc(ccc1C2C(C(c3c(cc(cc3O2)O)O)c4c5c(c(cc4O)O)C(C(C(O5)c6ccc(cc6)O)O
)c7c8c(c(cc7O)O)C(C(C(O8)c9ccc(cc9)O)O)O)O)O
CHEM :
MOL FOR: C45 H38 O16
MOL WT : 834.79
------------------------------ 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) = 2.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1217.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.47E-041 (Modified Grain method)
VP (Pa, 25 deg C) : 9.96E-039 (Modified Grain method)
Subcooled liquid VP: 3.83E-037 mm Hg (25 deg C, Mod-Grain method)
: 5.1E-035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2752
log Kow used: 2.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.3079e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 3.991E-030 atm-m3/mole (4.044E-025 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.275 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.5324
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1776 (months )
Biowin4 (Primary Survey Model) : 3.6126 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1472
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1888
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): 5.11E-035 Pa (3.83E-037 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.87E+028
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 289.4293 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.608 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.917 (MCI method)
Koc : 744.3 L/kg (Kow method)
Log Koc: 2.872 (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 = 1.043 (BCF = 11.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.9414 days (HL = 1.145e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.440 (BCF = 2.753)
Log BAF Arnot-Gobas method (upper trophic) = 0.440 (BAF = 2.753)
log Kow used: 2.09 (estimated)
Volatilization from Water:
Henry LC: 2.98E-040 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 5.674E+036 hours (2.364E+035 days)
Half-Life from Model Lake : 6.189E+037 hours (2.579E+036 days)
Removal In Wastewater Treatment:
Total removal: 2.34 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.24 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 0.00304 0.887 1000
Water 1.15 1.44e+003 1000
Soil 37.3 2.88e+003 1000
Sediment 61.5 1.3e+004 0
Persistence Time: 5.68e+003 hr