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CAS Number: 156101-08-5
SMILES : CC(C)C1=C2C3=CC=C(CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O
CHEM :
MOL FOR: C25 H36 O6
MOL WT : 432.56
------------------------------ 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) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 555.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.83E-013 (Modified Grain method)
Subcooled liquid VP: 2.78E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.71E-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): 1.146
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6536.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-015 atm-m3/mole (1.97E-010 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: 6.854E-016 atm-m3/mole (6.945E-011 Pa-m3/mole)
VP: 1.38E-015 mm Hg (source: MPBPVP)
WS: 1.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: -13.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2399
Biowin2 (Non-Linear Model) : 0.0519
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3039 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4823 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6022
Biowin6 (MITI Non-Linear Model): 0.0565
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9800
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): 3.71E-011 Pa (2.78E-013 mm Hg)
Log Koa (Koawin est ): 16.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E+004
Octanol/air (Koa) model: 1.82E+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 = 357.3485 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.551 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.404499 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 47.966 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 : 169.3 L/kg (MCI method)
Log Koc: 2.229 (MCI method)
Koc : 59.85 L/kg (Kow method)
Log Koc: 1.777 (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 = 2.158 (BCF = 143.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2074 days (HL = 1.612 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.513 (BCF = 325.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 326)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 1.94E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.277E+011 hours (2.615E+010 days)
Half-Life from Model Lake : 6.847E+012 hours (2.853E+011 days)
Removal In Wastewater Treatment:
Total removal: 20.77 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.52 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 0.0148 0.378 1000
Water 20.5 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.209 8.1e+003 0
Persistence Time: 1.06e+003 hr