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CAS Number: 8050-31-5
SMILES : C32(C)C(C(C)(C(=O)OCC(O)CO)CCC3)CC=C1C2CCC(C(C)C)=C1
CHEM : Resin acids and Rosin acids, esters with glycerol
MOL FOR: C23 H36 O4
MOL WT : 376.54
------------------------------ 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) = 5.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64E-009 (Modified Grain method)
Subcooled liquid VP: 9.99E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.33E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1768
log Kow used: 5.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4035 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.10E-009 atm-m3/mole (5.17E-004 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: 5.549E-011 atm-m3/mole (5.622E-006 Pa-m3/mole)
VP: 1.98E-011 mm Hg (source: MPBPVP)
WS: 0.177 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.13 (KowWin est)
Log Kaw used: -6.681 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6921
Biowin2 (Non-Linear Model) : 0.6296
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4855 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5479
Biowin6 (MITI Non-Linear Model): 0.2427
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7812
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): 1.33E-007 Pa (9.99E-010 mm Hg)
Log Koa (Koawin est ): 11.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 22.5
Octanol/air (Koa) model: 0.159
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 0.927
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 293.5156 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.237 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):
0.999 (Junge-Pankow, Mackay avg)
0.927 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1984 L/kg (MCI method)
Log Koc: 3.298 (MCI method)
Koc : 748.5 L/kg (Kow method)
Log Koc: 2.874 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.144E-002 L/mol-sec
Kb Half-Life at pH 8: 1.919 years
Kb Half-Life at pH 7: 19.191 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.053 (BCF = 1131 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3113 days (HL = 0.4883 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.300 (BCF = 199.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.301 (BAF = 200)
log Kow used: 5.13 (estimated)
Volatilization from Water:
Henry LC: 5.1E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.228E+005 hours (9282 days)
Half-Life from Model Lake : 2.43E+006 hours (1.013E+005 days)
Removal In Wastewater Treatment:
Total removal: 81.42 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.72 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 0.0012 0.0267 1000
Water 17.8 900 1000
Soil 80.2 1.8e+003 1000
Sediment 1.98 8.1e+003 0
Persistence Time: 1.07e+003 hr