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CAS Number: 182173-50-8
SMILES : CC1CC(OC1(=O))CC(C(C)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)O)C)OC
(=O)C
CHEM :
MOL FOR: C32 H50 O7
MOL WT : 546.75
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 640.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 278.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.64E-015 (Modified Grain method)
Subcooled liquid VP: 7.68E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.02E-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): 0.02188
log Kow used: 5.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0010339 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.22E-013 atm-m3/mole (7.31E-008 Pa-m3/mole)
Group Method: 6.14E-016 atm-m3/mole (6.23E-011 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.044E-016 atm-m3/mole (4.098E-011 Pa-m3/mole)
VP: 1.23E-017 mm Hg (source: MPBPVP)
WS: 0.0219 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.53 (KowWin est)
Log Kaw used: -10.530 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.060
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4328
Biowin2 (Non-Linear Model) : 0.8466
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7230 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2615 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7515
Biowin6 (MITI Non-Linear Model): 0.1677
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5587
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): 1.02E-012 Pa (7.68E-015 mm Hg)
Log Koa (Koawin est ): 16.060
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.93E+006
Octanol/air (Koa) model: 2.82E+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 = 45.5986 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.815 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.417E+006 L/kg (MCI method)
Log Koc: 6.151 (MCI method)
Koc : 2762 L/kg (Kow method)
Log Koc: 3.441 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.276E-002 L/mol-sec
Kb Half-Life at pH 8: 1.722 years
Kb Half-Life at pH 7: 17.218 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.316 (BCF = 2072 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6140 days (HL = 0.02432 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.077 (BCF = 11.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.077 (BAF = 11.94)
log Kow used: 5.53 (estimated)
Volatilization from Water:
Henry LC: 6.14E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.23E+012 hours (9.29E+010 days)
Half-Life from Model Lake : 2.432E+013 hours (1.013E+012 days)
Removal In Wastewater Treatment:
Total removal: 88.65 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.90 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 0.0165 5.63 1000
Water 0.91 4.32e+003 1000
Soil 45.9 8.64e+003 1000
Sediment 53.2 3.89e+004 0
Persistence Time: 1.12e+004 hr