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CAS Number: 99664-48-9
SMILES : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2(C(CC(CC2(C
)C)O)(C)O)O)C)C
CHEM :
MOL FOR: C40 H58 O4
MOL WT : 602.91
------------------------------ 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) = 11.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 705.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 308.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.72E-019 (Modified Grain method)
Subcooled liquid VP: 1.95E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.6E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.051e-008
log Kow used: 11.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0017373 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-007 atm-m3/mole (1.93E-002 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: 9.737E-014 atm-m3/mole (9.866E-009 Pa-m3/mole)
VP: 1.29E-021 mm Hg (source: MPBPVP)
WS: 1.05E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.90 (KowWin est)
Log Kaw used: -5.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0423
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3383 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6230 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2942
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4615
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): 2.6E-016 Pa (1.95E-018 mm Hg)
Log Koa (Koawin est ): 17.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E+010
Octanol/air (Koa) model: 2.49E+004
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 = 712.0766 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 718.5366 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 10.815 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 10.718 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.105000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 50.192497 E-17 cm3/molecule-sec [Trans-]
Half-Life = 32.936 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 32.878 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 3.49E+008 L/kg (MCI method)
Log Koc: 8.543 (MCI method)
Koc : 4.836E+006 L/kg (Kow method)
Log Koc: 6.684 (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 = 1.721 (BCF = 52.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5037 days (HL = 3189 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.262 (BCF = 1.83)
Log BAF Arnot-Gobas method (upper trophic) = 3.665 (BAF = 4623)
log Kow used: 11.90 (estimated)
Volatilization from Water:
Henry LC: 1.91E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7529 hours (313.7 days)
Half-Life from Model Lake : 8.234E+004 hours (3431 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 0.00216 0.218 1000
Water 5.81 4.32e+003 1000
Soil 87.6 8.64e+003 1000
Sediment 6.54 3.89e+004 0
Persistence Time: 4.78e+003 hr