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CAS Number: 56257-28-4
SMILES : CC(=CCc1c(ccc(c1OC)C2Cc3c(cc(cc3)O)OC2)O)C
CHEM :
MOL FOR: C21 H24 O4
MOL WT : 340.42
------------------------------ 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) = 6.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 474.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.35E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.8E-009 (Modified Grain method)
Subcooled liquid VP: 3.13E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.17E-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): 0.1636
log Kow used: 6.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.83496 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.79E-014 atm-m3/mole (3.84E-009 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: 1.191E-010 atm-m3/mole (1.207E-005 Pa-m3/mole)
VP: 4.35E-011 mm Hg (source: MPBPVP)
WS: 0.164 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.11 (KowWin est)
Log Kaw used: -11.810 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.920
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2449
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2189 (months )
Biowin4 (Primary Survey Model) : 3.3846 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1654
Biowin6 (MITI Non-Linear Model): 0.0605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1192
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): 4.17E-007 Pa (3.13E-009 mm Hg)
Log Koa (Koawin est ): 17.920
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19
Octanol/air (Koa) model: 2.04E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 305.7239 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.190 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.991E+005 L/kg (MCI method)
Log Koc: 5.299 (MCI method)
Koc : 5.627E+004 L/kg (Kow method)
Log Koc: 4.750 (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 = 3.697 (BCF = 4975 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3145 days (HL = 0.4847 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.210 (BCF = 162.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.217 (BAF = 164.9)
log Kow used: 6.11 (estimated)
Volatilization from Water:
Henry LC: 3.79E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.85E+010 hours (1.188E+009 days)
Half-Life from Model Lake : 3.109E+011 hours (1.296E+010 days)
Removal In Wastewater Treatment:
Total removal: 92.57 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.80 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 4.19e-005 0.363 1000
Water 3.4 1.44e+003 1000
Soil 56.8 2.88e+003 1000
Sediment 39.8 1.3e+004 0
Persistence Time: 4.61e+003 hr