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CAS Number: 35205-76-6
SMILES : O=C(C=C(CCCCCC)C)O
CHEM : 2-Nonenoic acid, 3-methyl-
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00274 (Modified Grain method)
VP (Pa, 25 deg C) : 0.365 (Modified Grain method)
Subcooled liquid VP: 0.00581 mm Hg (25 deg C, Mod-Grain method)
: 0.775 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 77.44
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 77.288 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 : 2.92E-006 atm-m3/mole (2.96E-001 Pa-m3/mole)
Group Method: 1.14E-006 atm-m3/mole (1.16E-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: 7.926E-006 atm-m3/mole (8.031E-001 Pa-m3/mole)
VP: 0.00274 mm Hg (source: MPBPVP)
WS: 77.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -3.923 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.783
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8476
Biowin2 (Non-Linear Model) : 0.9560
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4859 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2567 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6409
Biowin6 (MITI Non-Linear Model): 0.7231
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6024
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): 0.775 Pa (0.00581 mm Hg)
Log Koa (Koawin est ): 7.783
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.87E-006
Octanol/air (Koa) model: 1.49E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00014
Mackay model : 0.00031
Octanol/air (Koa) model: 0.00119
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.7751 E-12 cm3/molecule-sec
Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.398 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000225 (Junge-Pankow, Mackay avg)
0.00119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.63 L/kg (MCI method)
Log Koc: 1.928 (MCI method)
Koc : 195.3 L/kg (Kow method)
Log Koc: 2.291 (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) = 0.3361 days (HL = 2.168 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.616 (BCF = 412.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.617 (BAF = 413.6)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 671.5 hours (27.98 days)
Half-Life from Model Lake : 7434 hours (309.8 days)
Removal In Wastewater Treatment:
Total removal: 24.15 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.83 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.416 2.4 1000
Water 30.2 208 1000
Soil 69.3 416 1000
Sediment 0.138 1.87e+003 0
Persistence Time: 270 hr