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CAS Number: 29907-19-5
SMILES : CC1C(C(C(C(O1)Oc2cc3c(cc(cc3o(CL)c2c4cc(c(c(c4)O)O)O)O)O)O)O)O
CHEM :
MOL FOR: C21 H21 CL1 O11
MOL WT : 484.85
------------------------------ 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) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 748.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 328.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.36E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 3.14E-021 (Modified Grain method)
Subcooled liquid VP: 6.4E-020 mm Hg (25 deg C, Mod-Grain method)
: 8.53E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 380.6
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8423.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
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: 3.956E-026 atm-m3/mole (4.008E-021 Pa-m3/mole)
VP: 2.36E-023 mm Hg (source: MPBPVP)
WS: 381 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) : 1.3565
Biowin2 (Non-Linear Model) : 0.9448
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8227 (weeks )
Biowin4 (Primary Survey Model) : 3.8024 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3747
Biowin6 (MITI Non-Linear Model): 0.0079
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1993
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): 8.53E-018 Pa (6.4E-020 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.52E+011
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 = 455.3944 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.911 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 : 1.011E+004 L/kg (MCI method)
Log Koc: 4.005 (MCI method)
Koc : 32.79 L/kg (Kow method)
Log Koc: 1.516 (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 = 0.402 (BCF = 2.524 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.0224 days (HL = 9.498e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.067 (BCF = 1.167)
Log BAF Arnot-Gobas method (upper trophic) = 0.067 (BAF = 1.167)
log Kow used: 1.11 (estimated)
Volatilization from Water:
Henry LC: 3.96E-026 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 3.259E+022 hours (1.358E+021 days)
Half-Life from Model Lake : 3.555E+023 hours (1.481E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.90 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 2.51e-005 0.564 1000
Water 15 360 1000
Soil 80.5 720 1000
Sediment 4.53 3.24e+003 0
Persistence Time: 817 hr