This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 104012-89-7
SMILES : CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(O1)(CC(CC2(C)C)O)C)C=CC=C(C)C=CC(=O)C3
(CC(CC3(C)C)O)C
CHEM :
MOL FOR: C40 H56 O4
MOL WT : 600.89
------------------------------ 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) = 11.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 673.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-017 (Modified Grain method)
Subcooled liquid VP: 1.37E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.83E-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): 2.662e-008
log Kow used: 11.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1838e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-010 atm-m3/mole (1.66E-005 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: 4.188E-012 atm-m3/mole (4.243E-007 Pa-m3/mole)
VP: 1.41E-019 mm Hg (source: MPBPVP)
WS: 2.66E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.45 (KowWin est)
Log Kaw used: -8.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.624
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2973
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3116 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5940 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1627
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9977
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): 1.83E-014 Pa (1.37E-016 mm Hg)
Log Koa (Koawin est ): 19.624
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64E+008
Octanol/air (Koa) model: 1.03E+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 = 704.4261 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.932 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 : 3.878E+006 L/kg (MCI method)
Log Koc: 6.589 (MCI method)
Koc : 3.472E+006 L/kg (Kow method)
Log Koc: 6.541 (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 = 1.945 (BCF = 88.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.7264 days (HL = 5326 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.569 (BCF = 3.71)
Log BAF Arnot-Gobas method (upper trophic) = 4.148 (BAF = 1.407e+004)
log Kow used: 11.45 (estimated)
Volatilization from Water:
Henry LC: 1.64E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.751E+006 hours (3.646E+005 days)
Half-Life from Model Lake : 9.547E+007 hours (3.978E+006 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 0.0023 0.217 1000
Water 6.41 4.32e+003 1000
Soil 93.4 8.64e+003 1000
Sediment 0.229 3.89e+004 0
Persistence Time: 4.48e+003 hr