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CAS Number: 20086-05-9
SMILES : CC12CC(OC13CC(C4C2CC(CC4C(=O)OC)O)OC3(=O))c5cocc5
CHEM :
MOL FOR: C20 H24 O7
MOL WT : 376.41
------------------------------ 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) = 0.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.45E-010 (Modified Grain method)
Subcooled liquid VP: 4.68E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.24E-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): 1.066e+004
log Kow used: 0.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 576.85 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.24E-015 atm-m3/mole (8.35E-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: 2.597E-016 atm-m3/mole (2.632E-011 Pa-m3/mole)
VP: 5.59E-012 mm Hg (source: MPBPVP)
WS: 1.07E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.13 (KowWin est)
Log Kaw used: -12.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.603
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3602
Biowin2 (Non-Linear Model) : 0.5162
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3748 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5754 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7345
Biowin6 (MITI Non-Linear Model): 0.3115
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3083
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): 6.24E-008 Pa (4.68E-010 mm Hg)
Log Koa (Koawin est ): 12.603
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 48.1
Octanol/air (Koa) model: 0.984
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.987
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.6374 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.960 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.987 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 344.7 L/kg (MCI method)
Log Koc: 2.537 (MCI method)
Koc : 2.311 L/kg (Kow method)
Log Koc: 0.364 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.8840 days (HL = 0.001306 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9191)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9191)
log Kow used: 0.13 (estimated)
Volatilization from Water:
Henry LC: 8.24E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.379E+011 hours (5.744E+009 days)
Half-Life from Model Lake : 1.504E+012 hours (6.266E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000164 1.92 1000
Water 13.2 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.254 8.1e+003 0
Persistence Time: 1.76e+003 hr