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CAS Number: 85228-11-1
SMILES : CC(C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)C(C(C(=C)C(C)C)O)O
CHEM :
MOL FOR: C28 H46 O6
MOL WT : 478.68
------------------------------ 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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 608.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-015 (Modified Grain method)
Subcooled liquid VP: 4.59E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.11E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.811
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 553.21 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 : 1.24E-011 atm-m3/mole (1.26E-006 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: 1.045E-018 atm-m3/mole (1.059E-013 Pa-m3/mole)
VP: 1.13E-017 mm Hg (source: MPBPVP)
WS: 6.81 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: -9.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.825
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9609
Biowin2 (Non-Linear Model) : 0.7885
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4972 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5970 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4485
Biowin6 (MITI Non-Linear Model): 0.0285
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9017
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): 6.12E-013 Pa (4.59E-015 mm Hg)
Log Koa (Koawin est ): 11.825
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.9E+006
Octanol/air (Koa) model: 0.164
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.929
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.8908 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.080 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.929 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.242E+004 L/kg (MCI method)
Log Koc: 4.916 (MCI method)
Koc : 27.29 L/kg (Kow method)
Log Koc: 1.436 (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 = 1.334 (BCF = 21.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3084 days (HL = 0.04915 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.082 (BCF = 12.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.07)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.033E+008 hours (4.304E+006 days)
Half-Life from Model Lake : 1.127E+009 hours (4.696E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.18 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.08 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 0.0491 1.97 1000
Water 8.68 900 1000
Soil 53.3 1.8e+003 1000
Sediment 38 8.1e+003 0
Persistence Time: 1.74e+003 hr