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CAS Number: 2611-67-8
SMILES : c1cc(c(cc1c2c(cc3c(o2(CL))cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O
5)CO)O)O)O)O)O
CHEM :
MOL FOR: C27 H31 CL1 O16
MOL WT : 646.99
------------------------------ 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) = -1.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 972.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-031 (Modified Grain method)
VP (Pa, 25 deg C) : 1.36E-029 (Modified Grain method)
Subcooled liquid VP: 5.24E-028 mm Hg (25 deg C, Mod-Grain method)
: 6.98E-026 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7592
log Kow used: -1.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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: 1.121E-034 atm-m3/mole (1.136E-029 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 7.59E+003 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) : 1.6259
Biowin2 (Non-Linear Model) : 0.9580
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0847 (weeks )
Biowin4 (Primary Survey Model) : 4.2037 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9351
Biowin6 (MITI Non-Linear Model): 0.0191
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.8558
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.99E-026 Pa (5.24E-028 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.29E+019
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 = 353.8586 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.763 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 : 2.775E+005 L/kg (MCI method)
Log Koc: 5.443 (MCI method)
Koc : 0.4229 L/kg (Kow method)
Log Koc: -0.374 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.6080 days (HL = 2.466e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.64 (estimated)
Volatilization from Water:
Henry LC: 1.14E-035 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.302E+032 hours (5.425E+030 days)
Half-Life from Model Lake : 1.42E+033 hours (5.919E+031 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 6.8e-007 0.726 1000
Water 6.91 360 1000
Soil 53.1 720 1000
Sediment 40 3.24e+003 0
Persistence Time: 1.24e+003 hr