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CAS Number: 68978-02-9
SMILES : CC1(C=Cc2c(O1)ccc(c2O)C3Cc4c(c5c(cc4)OC(C=C5)(C)C)OC3)C
CHEM :
MOL FOR: C25 H26 O4
MOL WT : 390.48
------------------------------ 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) = 7.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.65E-009 (Modified Grain method)
Subcooled liquid VP: 3.47E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.62E-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): 0.005457
log Kow used: 7.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0021931 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-012 atm-m3/mole (1.36E-007 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: 3.286E-009 atm-m3/mole (3.329E-004 Pa-m3/mole)
VP: 3.49E-011 mm Hg (source: MPBPVP)
WS: 0.00546 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.48 (KowWin est)
Log Kaw used: -10.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.741
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8147
Biowin2 (Non-Linear Model) : 0.9440
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6443 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1115 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3492
Biowin6 (MITI Non-Linear Model): 0.0797
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5349
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): 4.63E-007 Pa (3.47E-009 mm Hg)
Log Koa (Koawin est ): 17.741
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48
Octanol/air (Koa) model: 1.35E+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 = 331.3523 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.241 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec
Half-Life = 0.273 Days (at 7E11 mol/cm3)
Half-Life = 6.549 Hrs
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 : 1.992E+006 L/kg (MCI method)
Log Koc: 6.299 (MCI method)
Koc : 2.194E+005 L/kg (Kow method)
Log Koc: 5.341 (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 = 3.889 (BCF = 7741 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7166 days (HL = 5.207 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.456 (BCF = 285.5)
Log BAF Arnot-Gobas method (upper trophic) = 3.801 (BAF = 6317)
log Kow used: 7.48 (estimated)
Volatilization from Water:
Henry LC: 1.34E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.634E+008 hours (3.597E+007 days)
Half-Life from Model Lake : 9.419E+009 hours (3.925E+008 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.000413 0.693 1000
Water 0.935 4.32e+003 1000
Soil 55.2 8.64e+003 1000
Sediment 43.9 3.89e+004 0
Persistence Time: 1.32e+004 hr