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CAS Number: 36950-98-8
SMILES : COc1c(c(c(c2c1C(=O)C=C(O2)c3ccc(cc3)O)OC)OC)OC
CHEM :
MOL FOR: C19 H18 O7
MOL WT : 358.35
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.11E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-008 (Modified Grain method)
Subcooled liquid VP: 7E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.33E-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): 121.4
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.416 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.60E-017 atm-m3/mole (4.66E-012 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: 3.150E-013 atm-m3/mole (3.192E-008 Pa-m3/mole)
VP: 8.11E-011 mm Hg (source: MPBPVP)
WS: 121 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -14.726 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.346
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3591
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1506 (months )
Biowin4 (Primary Survey Model) : 3.7338 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8449
Biowin6 (MITI Non-Linear Model): 0.6688
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6415
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): 9.33E-007 Pa (7E-009 mm Hg)
Log Koa (Koawin est ): 17.346
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21
Octanol/air (Koa) model: 5.45E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 233.8734 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.549 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.611E+004 L/kg (MCI method)
Log Koc: 4.558 (MCI method)
Koc : 705.6 L/kg (Kow method)
Log Koc: 2.849 (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 = 0.810 (BCF = 6.463 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8637 days (HL = 0.1369 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.377 (BCF = 23.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.377 (BAF = 23.81)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 4.6E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.409E+013 hours (1.004E+012 days)
Half-Life from Model Lake : 2.628E+014 hours (1.095E+013 days)
Removal In Wastewater Treatment:
Total removal: 3.49 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 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 3.18e-008 0.773 1000
Water 6.36 1.44e+003 1000
Soil 76.4 2.88e+003 1000
Sediment 17.3 1.3e+004 0
Persistence Time: 3.44e+003 hr