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CAS Number: 111618-82-7
SMILES : CC1C2CCC(=CCC(C(=CC2OC1(=O))C)OC3C(C(C(C(O3)CO)O)O)O)C
CHEM :
MOL FOR: C21 H32 O8
MOL WT : 412.48
------------------------------ 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) = 0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 601.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 260.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.04E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.72E-015 (Modified Grain method)
Subcooled liquid VP: 7.6E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-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): 654.8
log Kow used: 0.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7199e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-016 atm-m3/mole (2.36E-011 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: 1.691E-020 atm-m3/mole (1.713E-015 Pa-m3/mole)
VP: 2.04E-017 mm Hg (source: MPBPVP)
WS: 655 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.69 (KowWin est)
Log Kaw used: -14.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.711
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6656
Biowin2 (Non-Linear Model) : 0.2393
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0504 (weeks )
Biowin4 (Primary Survey Model) : 3.9799 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7104
Biowin6 (MITI Non-Linear Model): 0.0455
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6597
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.01E-012 Pa (7.6E-015 mm Hg)
Log Koa (Koawin est ): 14.711
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.96E+006
Octanol/air (Koa) model: 126
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 = 259.7690 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.646 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 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 : 119.5 L/kg (MCI method)
Log Koc: 2.077 (MCI method)
Koc : 1.726 L/kg (Kow method)
Log Koc: 0.237 (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) = -1.4278 days (HL = 0.03734 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.080 (BCF = 1.203)
Log BAF Arnot-Gobas method (upper trophic) = 0.080 (BAF = 1.203)
log Kow used: 0.69 (estimated)
Volatilization from Water:
Henry LC: 2.33E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.103E+012 hours (2.126E+011 days)
Half-Life from Model Lake : 5.567E+013 hours (2.32E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0249 0.242 1000
Water 27.2 360 1000
Soil 72.6 720 1000
Sediment 0.179 3.24e+003 0
Persistence Time: 452 hr