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CAS Number: 371113-06-3
SMILES : CC(=O)C=CC1(C(CC(CC1(C)C)OC2C(C(C(C(O2)CO)O)O)O)(C)O)O
CHEM :
MOL FOR: C19 H32 O9
MOL WT : 404.46
------------------------------ 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) = -2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 575.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 247.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.25E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 3E-014 (Modified Grain method)
Subcooled liquid VP: 5.92E-014 mm Hg (25 deg C, Mod-Grain method)
: 7.9E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.573e+005
log Kow used: -2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.93E-020 atm-m3/mole (5.00E-015 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: 7.612E-022 atm-m3/mole (7.713E-017 Pa-m3/mole)
VP: 2.25E-016 mm Hg (source: MPBPVP)
WS: 1.57E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.04 (KowWin est)
Log Kaw used: -17.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.656
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0498
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2691 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2800 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6545
Biowin6 (MITI Non-Linear Model): 0.0449
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9846
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): 7.89E-012 Pa (5.92E-014 mm Hg)
Log Koa (Koawin est ): 15.656
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.8E+005
Octanol/air (Koa) model: 1.11E+003
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 = 137.7114 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 144.5514 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.236250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.851 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.425 Days (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 : 55 L/kg (MCI method)
Log Koc: 1.740 (MCI method)
Koc : 0.09733 L/kg (Kow method)
Log Koc: -1.012 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0975 days (HL = 0.0007989 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.04 (estimated)
Volatilization from Water:
Henry LC: 4.93E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.388E+016 hours (9.952E+014 days)
Half-Life from Model Lake : 2.606E+017 hours (1.086E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.13e-005 1.83 1000
Water 20.8 900 1000
Soil 79.1 1.8e+003 1000
Sediment 0.0944 8.1e+003 0
Persistence Time: 1.48e+003 hr