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CAS Number: 134958-53-5
SMILES : CC(=CCc1c(c(c(cc1O)O)CC=C(C)C)CCc2cc(c(cc2)O)O)C
CHEM :
MOL FOR: C24 H30 O4
MOL WT : 382.50
------------------------------ 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) = 7.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.36E-011 (Modified Grain method)
Subcooled liquid VP: 1.92E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.56E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.005602
log Kow used: 7.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00796 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.46E-019 atm-m3/mole (9.59E-014 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: 9.164E-012 atm-m3/mole (9.285E-007 Pa-m3/mole)
VP: 1.02E-013 mm Hg (source: MPBPVP)
WS: 0.0056 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.52 (KowWin est)
Log Kaw used: -16.413 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.933
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2474
Biowin2 (Non-Linear Model) : 0.9712
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2800 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1805 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3448
Biowin6 (MITI Non-Linear Model): 0.0016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1752
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): 2.56E-009 Pa (1.92E-011 mm Hg)
Log Koa (Koawin est ): 23.933
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E+003
Octanol/air (Koa) model: 2.1E+011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 379.0696 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.316 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
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 : 1.22E+007 L/kg (MCI method)
Log Koc: 7.086 (MCI method)
Koc : 5.65E+005 L/kg (Kow method)
Log Koc: 5.752 (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 = 3.867 (BCF = 7364 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3420 days (HL = 0.0455 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.515 (BCF = 3.27)
Log BAF Arnot-Gobas method (upper trophic) = 0.515 (BAF = 3.275)
log Kow used: 7.52 (estimated)
Volatilization from Water:
Henry LC: 9.46E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.21E+015 hours (5.043E+013 days)
Half-Life from Model Lake : 1.32E+016 hours (5.502E+014 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 2.3e-007 0.217 1000
Water 1.66 900 1000
Soil 40.5 1.8e+003 1000
Sediment 57.8 8.1e+003 0
Persistence Time: 4.06e+003 hr