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CAS Number: 68186-14-1
SMILES : C32(C)C(C(C)(C(=O)OC)CCC3)CC=C1C2CCC(C(C)C)=C1
CHEM : Resin acids and Rosin acids, Me esters
MOL FOR: C21 H32 O2
MOL WT : 316.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.65E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00887 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 362.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.017
log Kow used: 6.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.034299 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.16E-003 atm-m3/mole (2.19E+002 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: 1.629E-003 atm-m3/mole (1.651E+002 Pa-m3/mole)
VP: 6.65E-005 mm Hg (source: MPBPVP)
WS: 0.017 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.75 (KowWin est)
Log Kaw used: -1.054 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.804
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4032
Biowin2 (Non-Linear Model) : 0.2989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2157 (months )
Biowin4 (Primary Survey Model) : 3.3132 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3566
Biowin6 (MITI Non-Linear Model): 0.1041
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0125
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): 0.00887 Pa (6.65E-005 mm Hg)
Log Koa (Koawin est ): 7.804
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000338
Octanol/air (Koa) model: 1.56E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0121
Mackay model : 0.0264
Octanol/air (Koa) model: 0.00125
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 277.3217 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.770 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):
0.0192 (Junge-Pankow, Mackay avg)
0.00125 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.833E+004 L/kg (MCI method)
Log Koc: 4.946 (MCI method)
Koc : 3.919E+004 L/kg (Kow method)
Log Koc: 4.593 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.119 (BCF = 1.314e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8500 days (HL = 7.079 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.102 (BCF = 1265)
Log BAF Arnot-Gobas method (upper trophic) = 4.159 (BAF = 1.442e+004)
log Kow used: 6.75 (estimated)
Volatilization from Water:
Henry LC: 0.00216 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.298 hours
Half-Life from Model Lake : 174.2 hours (7.26 days)
Removal In Wastewater Treatment:
Total removal: 93.74 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.67 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000979 0.0267 1000
Water 5 1.44e+003 1000
Soil 70.1 2.88e+003 1000
Sediment 24.9 1.3e+004 0
Persistence Time: 1.94e+003 hr