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CAS Number: 99-17-2
SMILES : O=C(c1ccccc1)OCC2C(O)C(C(C(O2)Oc3ccccc3CO)O)O
CHEM : POPULIN
MOL FOR: C20 H22 O8
MOL WT : 390.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 570.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.77E-013 (Modified Grain method)
MP (exp database): 180 deg C
Subcooled liquid VP: 8.52E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 685
log Kow used: 0.83 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0605e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.98E-019 atm-m3/mole (6.06E-014 Pa-m3/mole)
Group Method: 8.48E-028 atm-m3/mole (8.59E-023 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.560E-018 atm-m3/mole (1.580E-013 Pa-m3/mole)
VP: 2.08E-015 mm Hg (source: MPBPVP)
WS: 685 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (KowWin est)
Log Kaw used: -16.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2834
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0718 (weeks )
Biowin4 (Primary Survey Model) : 4.1035 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8656
Biowin6 (MITI Non-Linear Model): 0.4189
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0350
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): 1.14E-011 Pa (8.52E-014 mm Hg)
Log Koa (Koawin est ): 17.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E+005
Octanol/air (Koa) model: 6.79E+004
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 = 89.9511 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.427 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 143.8 L/kg (MCI method)
Log Koc: 2.158 (MCI method)
Koc : 2.891 L/kg (Kow method)
Log Koc: 0.461 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec
Kb Half-Life at pH 8: 97.540 days
Kb Half-Life at pH 7: 2.670 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.6927 days (HL = 0.002029 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.008 (BCF = 1.018)
Log BAF Arnot-Gobas method (upper trophic) = 0.008 (BAF = 1.018)
log Kow used: 0.83 (estimated)
Volatilization from Water:
Henry LC: 5.98E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.934E+015 hours (8.06E+013 days)
Half-Life from Model Lake : 2.11E+016 hours (8.793E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 3.07e-005 2.85 1000
Water 18.4 360 1000
Soil 81.4 720 1000
Sediment 0.138 3.24e+003 0
Persistence Time: 756 hr