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CAS Number: 143838-79-3
SMILES : CC(=CCCC(=CCCC(=CCOC1C(C(C(CO1)OC2C(C(C(CO2)O)O)OC(=O)C)OC(=O)C)OC(=O
)C)C)C)C
CHEM :
MOL FOR: C31 H48 O12
MOL WT : 612.72
------------------------------ 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) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 648.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.18E-016 (Modified Grain method)
Subcooled liquid VP: 9.23E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.23E-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): 0.1627
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 364.75 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-022 atm-m3/mole (1.00E-016 Pa-m3/mole)
Group Method: 3.08E-028 atm-m3/mole (3.12E-023 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: 8.077E-018 atm-m3/mole (8.184E-013 Pa-m3/mole)
VP: 1.63E-018 mm Hg (source: MPBPVP)
WS: 0.163 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -19.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.803
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0936
Biowin2 (Non-Linear Model) : 0.0071
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5510 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8706 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6562
Biowin6 (MITI Non-Linear Model): 0.0117
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0161
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): 1.23E-013 Pa (9.23E-016 mm Hg)
Log Koa (Koawin est ): 22.803
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E+007
Octanol/air (Koa) model: 1.56E+010
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 = 355.9627 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.635 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
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 : 284.4 L/kg (MCI method)
Log Koc: 2.454 (MCI method)
Koc : 31.25 L/kg (Kow method)
Log Koc: 1.495 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.845E-001 L/mol-sec
Kb Half-Life at pH 8: 43.491 days
Kb Half-Life at pH 7: 1.191 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.916 (BCF = 82.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0852 days (HL = 0.008219 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.812 (BCF = 6.484)
Log BAF Arnot-Gobas method (upper trophic) = 0.812 (BAF = 6.484)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 9.9E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.464E+018 hours (6.1E+016 days)
Half-Life from Model Lake : 1.597E+019 hours (6.654E+017 days)
Removal In Wastewater Treatment:
Total removal: 11.14 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.97 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 1.44e-005 0.165 1000
Water 13.6 900 1000
Soil 86.2 1.8e+003 1000
Sediment 0.219 8.1e+003 0
Persistence Time: 1.75e+003 hr