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CAS Number: 519-34-6
SMILES : O=C(c(ccc(O)c1O)c1)c(c(O)cc(O)c2)c2O
CHEM : Maclurin
MOL FOR: C13 H10 O6
MOL WT : 262.22
------------------------------ 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) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 479.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.83E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.44E-009 (Modified Grain method)
MP (exp database): 222.5 deg C
Subcooled liquid VP: 2.37E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.16E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 834.5
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L (14 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7907.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.75E-020 atm-m3/mole (3.80E-015 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: 7.566E-015 atm-m3/mole (7.666E-010 Pa-m3/mole)
VP: 1.83E-011 mm Hg (source: MPBPVP)
WS: 835 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -17.814 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2086
Biowin2 (Non-Linear Model) : 0.9669
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8791 (weeks )
Biowin4 (Primary Survey Model) : 3.6456 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4120
Biowin6 (MITI Non-Linear Model): 0.2372
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3707
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): 3.16E-007 Pa (2.37E-009 mm Hg)
Log Koa (Koawin est ): 20.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49
Octanol/air (Koa) model: 3.19E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.7000 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4223 L/kg (MCI method)
Log Koc: 3.626 (MCI method)
Koc : 1687 L/kg (Kow method)
Log Koc: 3.227 (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 = 0.600 (BCF = 3.977 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5699 days (HL = 0.0002692 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.510 (BCF = 3.238)
Log BAF Arnot-Gobas method (upper trophic) = 0.510 (BAF = 3.238)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 3.75E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.528E+016 hours (1.053E+015 days)
Half-Life from Model Lake : 2.758E+017 hours (1.149E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 5.51e-010 1.28 1000
Water 15.6 360 1000
Soil 82.3 720 1000
Sediment 2.05 3.24e+003 0
Persistence Time: 797 hr