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CAS Number: 65230-04-8
SMILES : CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O
CHEM :
MOL FOR: C20 H30 O6
MOL WT : 366.46
------------------------------ 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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.13E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.84E-010 (Modified Grain method)
Subcooled liquid VP: 3.16E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.22E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 114.1
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28612 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-012 atm-m3/mole (1.82E-007 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: 2.168E-014 atm-m3/mole (2.197E-009 Pa-m3/mole)
VP: 5.13E-012 mm Hg (source: MPBPVP)
WS: 114 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -10.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.046
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0137
Biowin2 (Non-Linear Model) : 0.0036
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6289 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9102 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5498
Biowin6 (MITI Non-Linear Model): 0.1505
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3493
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): 4.21E-008 Pa (3.16E-010 mm Hg)
Log Koa (Koawin est ): 12.046
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 71.2
Octanol/air (Koa) model: 0.273
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.956
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 134.9189 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.951 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.956 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 689.5 L/kg (MCI method)
Log Koc: 2.839 (MCI method)
Koc : 12.39 L/kg (Kow method)
Log Koc: 1.093 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.539E-004 L/mol-sec
Kb Half-Life at pH 8: 23.025 years
Kb Half-Life at pH 7: 230.246 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.930 (BCF = 8.515 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9674 days (HL = 0.01078 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.411 (BCF = 2.575)
Log BAF Arnot-Gobas method (upper trophic) = 0.411 (BAF = 2.575)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 1.79E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.261E+008 hours (2.609E+007 days)
Half-Life from Model Lake : 6.831E+009 hours (2.846E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 0.00371 0.44 1000
Water 7.67 4.32e+003 1000
Soil 91.9 8.64e+003 1000
Sediment 0.391 3.89e+004 0
Persistence Time: 4.51e+003 hr