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CAS Number: 114394-19-3
SMILES : CC1C(Oc2c(cc(cc12)C(C(C)O)OC)OC)c3cc(c(cc3)O)OC
CHEM :
MOL FOR: C21 H26 O6
MOL WT : 374.44
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.48E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8.64E-010 (Modified Grain method)
Subcooled liquid VP: 5.3E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.07E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 29.73
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 141.92 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.04E-018 atm-m3/mole (5.10E-013 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: 1.074E-013 atm-m3/mole (1.088E-008 Pa-m3/mole)
VP: 6.48E-012 mm Hg (source: MPBPVP)
WS: 29.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -15.686 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.826
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9469
Biowin2 (Non-Linear Model) : 0.9737
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3302 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6297 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3739
Biowin6 (MITI Non-Linear Model): 0.1758
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2703
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): 7.07E-008 Pa (5.3E-010 mm Hg)
Log Koa (Koawin est ): 18.826
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 42.5
Octanol/air (Koa) model: 1.64E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 176.6742 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.726 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4816 L/kg (MCI method)
Log Koc: 3.683 (MCI method)
Koc : 274.5 L/kg (Kow method)
Log Koc: 2.439 (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 = 1.482 (BCF = 30.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5008 days (HL = 0.03156 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.096 (BCF = 12.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.096 (BAF = 12.49)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 5.04E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.248E+014 hours (9.366E+012 days)
Half-Life from Model Lake : 2.452E+015 hours (1.022E+014 days)
Removal In Wastewater Treatment:
Total removal: 7.07 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 8.23e-008 1.45 1000
Water 10.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 3.01 8.1e+003 0
Persistence Time: 1.9e+003 hr