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CAS Number:
SMILES : O=C(O)C=2CCC(CC1C=2CCC1C)C(=C)C
CHEM : guaia-1(10),11-dien-15-carboxylic acid
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 6.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.84E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00379 (Modified Grain method)
Subcooled liquid VP: 0.000168 mm Hg (25 deg C, Mod-Grain method)
: 0.0224 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1418
log Kow used: 6.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.93499 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: 6.176E-005 atm-m3/mole (6.257E+000 Pa-m3/mole)
VP: 2.84E-005 mm Hg (source: MPBPVP)
WS: 0.142 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) : 0.7087
Biowin2 (Non-Linear Model) : 0.5803
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0459 (weeks )
Biowin4 (Primary Survey Model) : 3.8952 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3453
Biowin6 (MITI Non-Linear Model): 0.0984
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2349
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): 0.0224 Pa (0.000168 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000134
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00481
Mackay model : 0.0106
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.3950 E-12 cm3/molecule-sec
Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.963 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00771 (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 : 422.2 L/kg (MCI method)
Log Koc: 2.626 (MCI method)
Koc : 7090 L/kg (Kow method)
Log Koc: 3.851 (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) = 2.1495 days (HL = 141.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.025 (BCF = 1.059e+004)
Log BAF Arnot-Gobas method (upper trophic) = 6.507 (BAF = 3.213e+006)
log Kow used: 6.68 (estimated)
Volatilization from Water:
Henry LC: 6.18E-005 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 16.08 hours
Half-Life from Model Lake : 303.7 hours (12.66 days)
Removal In Wastewater Treatment:
Total removal: 93.64 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.85 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.407 3.35 1000
Water 23.6 360 1000
Soil 75.7 720 1000
Sediment 0.326 3.24e+003 0
Persistence Time: 434 hr