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CAS Number: 80286-58-4
SMILES : CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)O
CHEM : 2-[(4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-
2-enoic acid
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00326 (Modified Grain method)
Subcooled liquid VP: 0.000171 mm Hg (25 deg C, Mod-Grain method)
: 0.0229 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.631
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.698 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-006 atm-m3/mole (2.09E-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: 2.081E-006 atm-m3/mole (2.108E-001 Pa-m3/mole)
VP: 2.45E-005 mm Hg (source: MPBPVP)
WS: 3.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -4.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.105
Log Koa (experimental database): None
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) : 0.3442
Biowin6 (MITI Non-Linear Model): 0.0723
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3209
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): 0.0228 Pa (0.000171 mm Hg)
Log Koa (Koawin est ): 9.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000132
Octanol/air (Koa) model: 0.000313
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00473
Mackay model : 0.0104
Octanol/air (Koa) model: 0.0244
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.5164 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.039 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Fraction sorbed to airborne particulates (phi):
0.00757 (Junge-Pankow, Mackay avg)
0.0244 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1402 L/kg (MCI method)
Log Koc: 3.147 (MCI method)
Koc : 866.9 L/kg (Kow method)
Log Koc: 2.938 (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) = 1.6578 days (HL = 45.48 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.761 (BCF = 5765)
Log BAF Arnot-Gobas method (upper trophic) = 4.387 (BAF = 2.439e+004)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 2.06E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 436.6 hours (18.19 days)
Half-Life from Model Lake : 4892 hours (203.8 days)
Removal In Wastewater Treatment:
Total removal: 78.64 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.94 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0499 0.479 1000
Water 24.6 360 1000
Soil 74.2 720 1000
Sediment 1.16 3.24e+003 0
Persistence Time: 463 hr