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CAS Num: 008050-09-7

SMILES : CC(C)C2=CC1=CCC(C(C)(C(=O)(O))CCC3)C3(C)C1CC2

CHEM : Rosin

MOL FOR: C20 H30 O2

MOL WT : 302.46

------------------------------ 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) = 6.46

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 394.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 152.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.19E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.26E-005 (Modified Grain method)

MP (exp database): 173.5 deg C

Subcooled liquid VP: 1.1E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00147 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.0896

log Kow used: 6.46 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 48.4 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.27663 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Rosins -acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.76E-006 atm-m3/mole (6.85E-001 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: 1.417E-006 atm-m3/mole (1.436E-001 Pa-m3/mole)

VP: 3.19E-007 mm Hg (source: MPBPVP)

WS: 0.0896 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.46 (KowWin est)

Log Kaw used: -3.559 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.019

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3084

Biowin2 (Non-Linear Model) : 0.0165

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4711 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4900 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2353

Biowin6 (MITI Non-Linear Model): 0.0440

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9180

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): 0.00147 Pa (1.1E-005 mm Hg)

Log Koa (Koawin est ): 10.019

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00205

Octanol/air (Koa) model: 0.00256

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0688

Mackay model : 0.141

Octanol/air (Koa) model: 0.17

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 277.6241 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.739 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):

0.105 (Junge-Pankow, Mackay avg)

0.17 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.176E+004 L/kg (MCI method)

Log Koc: 4.338 (MCI method)

Koc : 5357 L/kg (Kow method)

Log Koc: 3.729 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6937 days (HL = 49.39 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.889 (BCF = 7748)

Log BAF Arnot-Gobas method (upper trophic) = 5.842 (BAF = 6.942e+005)

log Kow used: 6.46 (estimated)

Volatilization from Water:

Henry LC: 6.76E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 152.4 hours (6.35 days)

Half-Life from Model Lake : 1808 hours (75.35 days)

Removal In Wastewater Treatment:

Total removal: 93.38 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.60 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 0.00108 0.0267 1000

Water 14 900 1000

Soil 70.6 1.8e+003 1000

Sediment 15.4 8.1e+003 0

Persistence Time: 1.22e+003 hr

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