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CAS Number: 8050-26-8
SMILES : C32(C)C(C(C)(C(=O)OCC(CO)(CO)CO)CCC3)CC=C1C2CCC(C(C)C)=C1
CHEM : Resin acids and Rosin acids, esters with pentaerythritol
MOL FOR: C25 H40 O5
MOL WT : 420.59
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.34E-012 (Modified Grain method)
Subcooled liquid VP: 2.46E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.28E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03673
log Kow used: 5.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.438 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.29E-010 atm-m3/mole (3.33E-005 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: 2.652E-013 atm-m3/mole (2.687E-008 Pa-m3/mole)
VP: 1.76E-014 mm Hg (source: MPBPVP)
WS: 0.0367 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.61 (KowWin est)
Log Kaw used: -7.871 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6459
Biowin2 (Non-Linear Model) : 0.3317
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2535 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3979 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7951
Biowin6 (MITI Non-Linear Model): 0.4881
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7649
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): 3.28E-010 Pa (2.46E-012 mm Hg)
Log Koa (Koawin est ): 13.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.15E+003
Octanol/air (Koa) model: 7.43
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 291.4248 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.426 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)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.11E+004 L/kg (MCI method)
Log Koc: 4.045 (MCI method)
Koc : 1379 L/kg (Kow method)
Log Koc: 3.140 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.785E-003 L/mol-sec
Kb Half-Life at pH 8: 5.802 years
Kb Half-Life at pH 7: 58.022 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.370 (BCF = 2344 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3972 days (HL = 0.4007 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.196 (BCF = 157.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.198 (BAF = 157.6)
log Kow used: 5.61 (estimated)
Volatilization from Water:
Henry LC: 3.29E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.65E+006 hours (1.521E+005 days)
Half-Life from Model Lake : 3.981E+007 hours (1.659E+006 days)
Removal In Wastewater Treatment:
Total removal: 89.52 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.77 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 0.0011 0.0267 1000
Water 15.7 900 1000
Soil 74.4 1.8e+003 1000
Sediment 9.89 8.1e+003 0
Persistence Time: 1.16e+003 hr