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CAS Number: 155740-15-1
SMILES : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7
C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
CHEM :
MOL FOR: C43 H68 O14
MOL WT : 809.01
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 941.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-028 (Modified Grain method)
Subcooled liquid VP: 7.21E-027 mm Hg (25 deg C, Mod-Grain method)
: 9.61E-025 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001494
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6204e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-026 atm-m3/mole (1.81E-021 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: 1.005E-027 atm-m3/mole (1.018E-022 Pa-m3/mole)
VP: 1.41E-030 mm Hg (source: MPBPVP)
WS: 0.00149 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -24.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9314
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5686 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1122 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6390
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3750
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): 9.61E-025 Pa (7.21E-027 mm Hg)
Log Koa (Koawin est ): 28.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.12E+018
Octanol/air (Koa) model: 1.77E+016
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 = 244.7441 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.524 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 2.415E+005 L/kg (MCI method)
Log Koc: 5.383 (MCI method)
Koc : 32.78 L/kg (Kow method)
Log Koc: 1.516 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec
Kb Half-Life at pH 8: 63.341 days
Kb Half-Life at pH 7: 1.734 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) = -0.0128 days (HL = 0.971 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.578 (BCF = 378.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.579 (BAF = 379.6)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 1.78E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.356E+022 hours (3.898E+021 days)
Half-Life from Model Lake : 1.021E+024 hours (4.253E+022 days)
Removal In Wastewater Treatment:
Total removal: 66.90 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 66.29 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 0.00457 0.818 1000
Water 2.01 4.32e+003 1000
Soil 52 8.64e+003 1000
Sediment 46 3.89e+004 0
Persistence Time: 8.22e+003 hr