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CAS Number: 156101-09-6
SMILES : CC(C)C1=C2C3CC=C(C4C(C3(CCC2(CC1)C)C)OC5C(O4)C(C(CO5)O)O)CO
CHEM :
MOL FOR: C25 H38 O6
MOL WT : 434.58
------------------------------ 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) = 2.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 544.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.78E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.04E-013 (Modified Grain method)
Subcooled liquid VP: 6.61E-013 mm Hg (25 deg C, Mod-Grain method)
: 8.82E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.55
log Kow used: 2.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6226e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.97E-014 atm-m3/mole (3.00E-009 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: 1.165E-016 atm-m3/mole (1.181E-011 Pa-m3/mole)
VP: 3.78E-015 mm Hg (source: MPBPVP)
WS: 18.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (KowWin est)
Log Kaw used: -11.916 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.256
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3931
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2685 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2730 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2544
Biowin6 (MITI Non-Linear Model): 0.0038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1814
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): 8.81E-011 Pa (6.61E-013 mm Hg)
Log Koa (Koawin est ): 14.256
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.4E+004
Octanol/air (Koa) model: 44.3
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 = 298.3973 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.808 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.123 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 : 1019 L/kg (MCI method)
Log Koc: 3.008 (MCI method)
Koc : 13.33 L/kg (Kow method)
Log Koc: 1.125 (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 = 1.214 (BCF = 16.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3294 days (HL = 2.135 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.374 (BCF = 23.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.374 (BAF = 23.66)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 2.97E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.11E+010 hours (1.712E+009 days)
Half-Life from Model Lake : 4.483E+011 hours (1.868E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 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 0.00985 0.224 1000
Water 18.1 900 1000
Soil 80.8 1.8e+003 1000
Sediment 1.03 8.1e+003 0
Persistence Time: 1.06e+003 hr