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CAS Number: 185018-43-3
SMILES : CC(CCCC(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O([Na]))OC5=C(C(OC5(
=O))C(CO)O)O)C)C
CHEM :
MOL FOR: C33 H52 O9 P1 Na1
MOL WT : 646.74
------------------------------ 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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)
Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 0.4308
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.57695 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-015 atm-m3/mole (1.23E-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: 4.069E-011 atm-m3/mole (4.123E-006 Pa-m3/mole)
VP: 2.06E-011 mm Hg (source: MPBPVP)
WS: 0.431 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -13.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.952
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7326
Biowin2 (Non-Linear Model) : 0.1328
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0144 (months )
Biowin4 (Primary Survey Model) : 3.2568 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1022
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8506
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): 1.17E-008 Pa (8.76E-011 mm Hg)
Log Koa (Koawin est ): 15.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: 2.2E+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 = 234.7214 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.547 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 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 : 5.033E+005 L/kg (MCI method)
Log Koc: 5.702 (MCI method)
Koc : 40.34 L/kg (Kow method)
Log Koc: 1.606 (Kow method)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.697 (BCF = 497.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3861 days (HL = 0.4111 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.187 (BAF = 153.7)
log Kow used: 5.84 (estimated)
Volatilization from Water:
Henry LC: 1.22E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.22E+012 hours (5.085E+010 days)
Half-Life from Model Lake : 1.331E+013 hours (5.547E+011 days)
Removal In Wastewater Treatment:
Total removal: 3.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.50 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 3.03e-005 0.817 1000
Water 2.14 1.44e+003 1000
Soil 48.6 2.88e+003 1000
Sediment 49.3 1.3e+004 0
Persistence Time: 5.4e+003 hr