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CAS Number: 4613-38-1
SMILES : CC(=CCCC(=CC(=O)O)C)C
CHEM : (2Z)-3,7-dimethylocta-2,6-dienoic acid
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0154 (Modified Grain method)
VP (Pa, 25 deg C) : 2.06 (Modified Grain method)
BP (exp database): 250 deg C
Subcooled liquid VP: 0.0266 mm Hg (25 deg C, Mod-Grain method)
: 3.55 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 108.2
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 277.66 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 : 3.04E-006 atm-m3/mole (3.08E-001 Pa-m3/mole)
Group Method: 2.62E-007 atm-m3/mole (2.66E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.151E-005 atm-m3/mole (3.192E+000 Pa-m3/mole)
VP: 0.0154 mm Hg (source: MPBPVP)
WS: 108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -3.906 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7401
Biowin2 (Non-Linear Model) : 0.7795
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1920 (weeks )
Biowin4 (Primary Survey Model) : 3.9906 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5052
Biowin6 (MITI Non-Linear Model): 0.4447
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6891
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.55 Pa (0.0266 mm Hg)
Log Koa (Koawin est ): 7.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.46E-007
Octanol/air (Koa) model: 9.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.06E-005
Mackay model : 6.77E-005
Octanol/air (Koa) model: 0.000792
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.5406 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.065 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Fraction sorbed to airborne particulates (phi):
4.91E-005 (Junge-Pankow, Mackay avg)
0.000792 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.18 L/kg (MCI method)
Log Koc: 1.852 (MCI method)
Koc : 159.3 L/kg (Kow method)
Log Koc: 2.202 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5298 days (HL = 3.386 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 383.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.585 (BAF = 384.9)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 2.62E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2900 hours (120.8 days)
Half-Life from Model Lake : 3.174E+004 hours (1323 days)
Removal In Wastewater Treatment:
Total removal: 18.45 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 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 0.049 0.434 1000
Water 29.5 360 1000
Soil 70.3 720 1000
Sediment 0.139 3.24e+003 0
Persistence Time: 430 hr