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CAS Num: 009007-13-0
SMILES : O=C(O[Ca]OC(=O)(C4(C)CCCC5(C4CC=C6C5CCC(C(C)C)=C6)C))C1(C)CCCC2(C1CC=
C3C2CCC(C(C)C)=C3)C
CHEM : Resin acids and Rosin acids, calcium salts
MOL FOR: C40 H58 O4 Ca1
MOL WT : 642.98
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 11.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 686.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 299.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.21E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4.28E-014 (Modified Grain method)
Subcooled liquid VP: 3.75E-013 mm Hg (25 deg C, Mod-Grain method)
: 5E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.633e-008
log Kow used: 11.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2949e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.663E-008 atm-m3/mole (1.685E-003 Pa-m3/mole)
VP: 3.21E-016 mm Hg (source: MPBPVP)
WS: 1.63E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2943
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9298 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3063 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7171
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0456
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): 5E-011 Pa (3.75E-013 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6E+004
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 554.2081 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.896 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 0.825 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.891E+008 L/kg (MCI method)
Log Koc: 8.461 (MCI method)
Koc : 5.697E+006 L/kg (Kow method)
Log Koc: 6.756 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.983 (BCF = 96.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5895 days (HL = 3886 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.619 (BCF = 4.158)
Log BAF Arnot-Gobas method (upper trophic) = 4.209 (BAF = 1.62e+004)
log Kow used: 11.37 (estimated)
Volatilization from Water:
Henry LC: 1.66E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 8.927E+004 hours (3720 days)
Half-Life from Model Lake : 9.741E+005 hours (4.059E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.000123 0.0134 1000
Water 5.01 4.32e+003 1000
Soil 79.6 8.64e+003 1000
Sediment 15.4 3.89e+004 0
Persistence Time: 5.22e+003 hr