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CAS Number: 136027-12-8
SMILES : COc1c(c(c(cc1)C2Cc3c(cc(cc3)O)OC2)OC)OC
CHEM :
MOL FOR: C18 H20 O5
MOL WT : 316.36
------------------------------ 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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.69E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-006 (Modified Grain method)
Subcooled liquid VP: 2.98E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.97E-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): 27.75
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8554 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-013 atm-m3/mole (3.63E-008 Pa-m3/mole)
Group Method: 1.07E-009 atm-m3/mole (1.08E-004 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: 1.154E-010 atm-m3/mole (1.169E-005 Pa-m3/mole)
VP: 7.69E-009 mm Hg (source: MPBPVP)
WS: 27.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -10.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.495
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3497
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1743 (months )
Biowin4 (Primary Survey Model) : 3.6024 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6127
Biowin6 (MITI Non-Linear Model): 0.5512
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5898
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): 3.97E-005 Pa (2.98E-007 mm Hg)
Log Koa (Koawin est ): 14.495
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0755
Octanol/air (Koa) model: 76.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.732
Mackay model : 0.858
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 219.1371 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.586 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.795 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.317E+004 L/kg (MCI method)
Log Koc: 4.969 (MCI method)
Koc : 1691 L/kg (Kow method)
Log Koc: 3.228 (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 = 2.085 (BCF = 121.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6100 days (HL = 0.2455 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.933 (BCF = 85.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.933 (BAF = 85.73)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 1.07E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.732E+005 hours (4.055E+004 days)
Half-Life from Model Lake : 1.062E+007 hours (4.424E+005 days)
Removal In Wastewater Treatment:
Total removal: 17.21 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.00 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 0.009 1.17 1000
Water 5.39 1.44e+003 1000
Soil 59.4 2.88e+003 1000
Sediment 35.2 1.3e+004 0
Persistence Time: 3.3e+003 hr