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CAS Num: 003650-09-7

SMILES : C1CC(C)(C)C2CCc3cc(C(C)C)c(O)c(O)c3C2(C(=O)O)C1

CHEM : Carnosic acid

MOL FOR: C20 H28 O4

MOL WT : 332.44

------------------------------ 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) = 5.20

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

Boiling Pt (deg C): 472.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 199.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.12E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 6.83E-009 (Modified Grain method)

Subcooled liquid VP: 3.59E-009 mm Hg (25 deg C, Mod-Grain method)

: 4.78E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.727

log Kow used: 5.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 24.479 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly -acid

Rosins -acid

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

Bond Method : 1.93E-015 atm-m3/mole (1.95E-010 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: 8.213E-012 atm-m3/mole (8.321E-007 Pa-m3/mole)

VP: 5.12E-011 mm Hg (source: MPBPVP)

WS: 2.73 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.20 (KowWin est)

Log Kaw used: -13.103 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.303

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6351

Biowin2 (Non-Linear Model) : 0.1760

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3679 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3891 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2037

Biowin6 (MITI Non-Linear Model): 0.0470

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5416

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): 4.79E-007 Pa (3.59E-009 mm Hg)

Log Koa (Koawin est ): 18.303

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

Mackay model : 6.27

Octanol/air (Koa) model: 4.93E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.996

Mackay model : 0.998

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 176.0835 E-12 cm3/molecule-sec

Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.729 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.997 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.815E+004 L/kg (MCI method)

Log Koc: 4.581 (MCI method)

Koc : 2321 L/kg (Kow method)

Log Koc: 3.366 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6839 days (HL = 0.207 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.934 (BCF = 85.89)

Log BAF Arnot-Gobas method (upper trophic) = 1.934 (BAF = 85.92)

log Kow used: 5.20 (estimated)

Volatilization from Water:

Henry LC: 1.93E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.531E+011 hours (2.305E+010 days)

Half-Life from Model Lake : 6.034E+012 hours (2.514E+011 days)

Removal In Wastewater Treatment:

Total removal: 83.11 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 82.40 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 3.89e-006 1.46 1000

Water 8.29 900 1000

Soil 74 1.8e+003 1000

Sediment 17.7 8.1e+003 0

Persistence Time: 2.22e+003 hr

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