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CAS Number: 201998-49-4
SMILES : C1C(C(Oc2cc(cc(c21)O)O)C3=CC(=O)C4(C3C5(C=C(C(=O)C(=C5C4(=O))O)O)C6C(
Cc7c(cc(cc7O6)O)O)OC(=O)c8cc(c(c(c8)O)O)O)O)O
CHEM :
MOL FOR: C37 H28 O18
MOL WT : 760.62
------------------------------ 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) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1147.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14E-038 (Modified Grain method)
VP (Pa, 25 deg C) : 4.19E-036 (Modified Grain method)
Subcooled liquid VP: 1.61E-034 mm Hg (25 deg C, Mod-Grain method)
: 2.15E-032 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003767
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6062e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Ketone alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.20E-045 atm-m3/mole (4.26E-040 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: 2.657E-028 atm-m3/mole (2.692E-023 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00377 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -42.764 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 47.614
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8723
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7755 (months )
Biowin4 (Primary Survey Model) : 3.2891 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6174
Biowin6 (MITI Non-Linear Model): 0.0087
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2828
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): 2.15E-032 Pa (1.61E-034 mm Hg)
Log Koa (Koawin est ): 47.614
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E+026
Octanol/air (Koa) model: 1.01E+035
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 = 398.3526 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.332 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.743750 E-17 cm3/molecule-sec
Half-Life = 0.148 Days (at 7E11 mol/cm3)
Half-Life = 3.552 Hrs
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 : 7.295E+005 L/kg (MCI method)
Log Koc: 5.863 (MCI method)
Koc : 2.456E+004 L/kg (Kow method)
Log Koc: 4.390 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.589E-002 L/mol-sec
Kb Half-Life at pH 8: 1.383 years
Kb Half-Life at pH 7: 13.826 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.869 (BCF = 738.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.6248 days (HL = 2.372e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.54)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 4.2E-045 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.845E+041 hours (1.602E+040 days)
Half-Life from Model Lake : 4.194E+042 hours (1.748E+041 days)
Removal In Wastewater Treatment:
Total removal: 72.39 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.75 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 1.79e-010 0.545 1000
Water 1.85 1.44e+003 1000
Soil 46.7 2.88e+003 1000
Sediment 51.5 1.3e+004 0
Persistence Time: 5.63e+003 hr