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CAS Number: 86702-02-5
SMILES : CC1C(c2c(c(cc(c2OC)OC)OC)C=C1C)c3cc(c(cc3OC)OC)OC
CHEM :
MOL FOR: C24 H30 O6
MOL WT : 414.50
------------------------------ 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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 482.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.66E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.29E-007 (Modified Grain method)
Subcooled liquid VP: 7.63E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.02E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07742
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00067761 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-011 atm-m3/mole (1.54E-006 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: 6.805E-009 atm-m3/mole (6.895E-004 Pa-m3/mole)
VP: 9.66E-010 mm Hg (source: MPBPVP)
WS: 0.0774 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.28 (KowWin est)
Log Kaw used: -9.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.487
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3963
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8596 (months )
Biowin4 (Primary Survey Model) : 3.6439 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6872
Biowin6 (MITI Non-Linear Model): 0.3043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8659
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): 1.02E-005 Pa (7.63E-008 mm Hg)
Log Koa (Koawin est ): 14.487
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.295
Octanol/air (Koa) model: 75.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.914
Mackay model : 0.959
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 296.9533 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.934 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.937 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.921E+006 L/kg (MCI method)
Log Koc: 6.772 (MCI method)
Koc : 9067 L/kg (Kow method)
Log Koc: 3.957 (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 = 3.149 (BCF = 1410 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8343 days (HL = 6.829 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.357 (BCF = 2276)
Log BAF Arnot-Gobas method (upper trophic) = 3.496 (BAF = 3132)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 1.52E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.842E+007 hours (3.268E+006 days)
Half-Life from Model Lake : 8.555E+008 hours (3.565E+007 days)
Removal In Wastewater Treatment:
Total removal: 84.79 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.07 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 0.000449 0.228 1000
Water 1.23 1.44e+003 1000
Soil 39.9 2.88e+003 1000
Sediment 58.9 1.3e+004 0
Persistence Time: 5.84e+003 hr