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CAS Number: 31460-54-5
SMILES : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(=
O)CC2(C)C)C)C)C
CHEM :
MOL FOR: C40 H52 O3
MOL WT : 580.86
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 684.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 298.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.53E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.37E-017 (Modified Grain method)
Subcooled liquid VP: 2.88E-016 mm Hg (25 deg C, Mod-Grain method)
: 3.84E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.543e-009
log Kow used: 13.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4018e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.38E-009 atm-m3/mole (2.41E-004 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: 5.458E-011 atm-m3/mole (5.530E-006 Pa-m3/mole)
VP: 2.53E-019 mm Hg (source: MPBPVP)
WS: 3.54E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.22 (KowWin est)
Log Kaw used: -7.012 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.232
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2619
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6513 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8323 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5572
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8453
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): 3.84E-014 Pa (2.88E-016 mm Hg)
Log Koa (Koawin est ): 20.232
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.81E+007
Octanol/air (Koa) model: 4.19E+007
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 = 680.8712 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.311 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 51.154999 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 32.260 Min
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 : 3.265E+006 L/kg (MCI method)
Log Koc: 6.514 (MCI method)
Koc : 2.331E+007 L/kg (Kow method)
Log Koc: 7.367 (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 = 1.075 (BCF = 11.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.5151 days (HL = 3.274e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9433)
Log BAF Arnot-Gobas method (upper trophic) = 2.408 (BAF = 256)
log Kow used: 13.22 (estimated)
Volatilization from Water:
Henry LC: 2.38E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.929E+005 hours (2.47E+004 days)
Half-Life from Model Lake : 6.468E+006 hours (2.695E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00235 0.222 1000
Water 6.43 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 0.00328 3.89e+004 0
Persistence Time: 4.47e+003 hr