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CAS Number: 114394-20-6
SMILES : CC1C(Oc2c(cc(cc12)CCO)OC)c3cc(c(cc3)O)OC
CHEM :
MOL FOR: C19 H22 O5
MOL WT : 330.38
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.75E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.66E-009 (Modified Grain method)
Subcooled liquid VP: 1.8E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.4E-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): 23.97
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.096 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-016 atm-m3/mole (3.28E-011 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: 4.987E-013 atm-m3/mole (5.053E-008 Pa-m3/mole)
VP: 2.75E-011 mm Hg (source: MPBPVP)
WS: 24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -13.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.438
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3699
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3614 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6345 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5568
Biowin6 (MITI Non-Linear Model): 0.4843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7237
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): 2.4E-007 Pa (1.8E-009 mm Hg)
Log Koa (Koawin est ): 17.438
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12.5
Octanol/air (Koa) model: 6.73E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 162.8990 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.788 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 : 7336 L/kg (MCI method)
Log Koc: 3.865 (MCI method)
Koc : 577.4 L/kg (Kow method)
Log Koc: 2.761 (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 = 1.760 (BCF = 57.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2054 days (HL = 0.06231 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.401 (BCF = 25.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.401 (BAF = 25.19)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 3.24E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.285E+012 hours (1.369E+011 days)
Half-Life from Model Lake : 3.583E+013 hours (1.493E+012 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 1.48e-006 1.58 1000
Water 10.5 900 1000
Soil 85 1.8e+003 1000
Sediment 4.49 8.1e+003 0
Persistence Time: 1.93e+003 hr