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CAS Num: 000502-47-6
SMILES : O=C(O)CC(CCC=C(C)C)C
CHEM : 6-Octenoic acid, 3,7-dimethyl-
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 269.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.041 (Modified Grain method)
VP (Pa, 25 deg C) : 5.46 (Modified Grain method)
MP (exp database): 257 deg C
BP (exp database): 121-122 deg C
Subcooled liquid VP: 14 mm Hg (25 deg C, Mod-Grain method)
: 1.86E+003 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 89.48
log Kow used: 3.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 673.75 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 : 5.49E-006 atm-m3/mole (5.56E-001 Pa-m3/mole)
Group Method: 1.28E-006 atm-m3/mole (1.30E-001 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: 1.026E-004 atm-m3/mole (1.040E+001 Pa-m3/mole)
VP: 0.041 mm Hg (source: MPBPVP)
WS: 89.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.78 (KowWin est)
Log Kaw used: -3.649 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.429
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7392
Biowin2 (Non-Linear Model) : 0.7746
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1875 (weeks )
Biowin4 (Primary Survey Model) : 3.9877 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4918
Biowin6 (MITI Non-Linear Model): 0.5052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6227
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): 1.87E+003 Pa (14 mm Hg)
Log Koa (Koawin est ): 7.429
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-009
Octanol/air (Koa) model: 6.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-008
Mackay model : 1.29E-007
Octanol/air (Koa) model: 0.000527
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.2178 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.362 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.33E-008 (Junge-Pankow, Mackay avg)
0.000527 (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 : 176.4 L/kg (Kow method)
Log Koc: 2.247 (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) = 0.2849 days (HL = 1.927 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.553 (BCF = 357.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.553 (BAF = 357.6)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 1.28E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 598.2 hours (24.92 days)
Half-Life from Model Lake : 6635 hours (276.4 days)
Removal In Wastewater Treatment:
Total removal: 21.17 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.86 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0595 0.518 1000
Water 29.6 360 1000
Soil 70.2 720 1000
Sediment 0.14 3.24e+003 0
Persistence Time: 427 hr