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CAS Number: 8050-25-7
SMILES : C32(C)C(C(C)(C(=O)OCCOCCOCCO)CCC3)CC=C1C2CCC(C(C)C)=C1
CHEM : Resin acids and Rosin acids, esters with triethylene glycol
MOL FOR: C26 H42 O5
MOL WT : 434.62
------------------------------ 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) = 5.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 487.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.38E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.17E-010 (Modified Grain method)
Subcooled liquid VP: 4.5E-010 mm Hg (25 deg C, Mod-Grain method)
: 6E-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): 0.2081
log Kow used: 5.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.8368 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-011 atm-m3/mole (2.57E-006 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: 1.478E-011 atm-m3/mole (1.498E-006 Pa-m3/mole)
VP: 5.38E-012 mm Hg (source: MPBPVP)
WS: 0.208 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.22 (KowWin est)
Log Kaw used: -8.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.204
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1890
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0973 (months )
Biowin4 (Primary Survey Model) : 3.2527 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4653
Biowin6 (MITI Non-Linear Model): 0.0984
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1587
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): 6E-008 Pa (4.5E-010 mm Hg)
Log Koa (Koawin est ): 14.204
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 50
Octanol/air (Koa) model: 39.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 311.1342 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.752 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.650 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 : 9337 L/kg (MCI method)
Log Koc: 3.970 (MCI method)
Koc : 1426 L/kg (Kow method)
Log Koc: 3.154 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.493E-002 L/mol-sec
Kb Half-Life at pH 8: 321.797 days
Kb Half-Life at pH 7: 8.810 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.114 (BCF = 1301 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1289 days (HL = 0.7432 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.476 (BCF = 299.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.479 (BAF = 301)
log Kow used: 5.22 (estimated)
Volatilization from Water:
Henry LC: 2.54E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.805E+007 hours (2.002E+006 days)
Half-Life from Model Lake : 5.242E+008 hours (2.184E+007 days)
Removal In Wastewater Treatment:
Total removal: 83.55 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 82.84 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 0.000728 0.0266 1000
Water 12.5 1.44e+003 1000
Soil 78.8 2.88e+003 1000
Sediment 8.76 1.3e+004 0
Persistence Time: 1.75e+003 hr