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CAS Num: 010522-33-5
SMILES : O=C(OCC=C(CCC=C(C)C)C)CCCC
CHEM : Valeric acid, (Z)-3,7-dimethyl-2,6-octadienyl ester
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 5.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 297.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00222 (Modified Grain method)
VP (Pa, 25 deg C) : 0.296 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2279
log Kow used: 5.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7243 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.66E-003 atm-m3/mole (5.74E+002 Pa-m3/mole)
Group Method: 1.02E-003 atm-m3/mole (1.03E+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: 3.055E-003 atm-m3/mole (3.096E+002 Pa-m3/mole)
VP: 0.00222 mm Hg (source: MPBPVP)
WS: 0.228 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.95 (KowWin est)
Log Kaw used: -0.636 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9167
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1109 (weeks )
Biowin4 (Primary Survey Model) : 4.0019 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6572
Biowin6 (MITI Non-Linear Model): 0.6904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3808
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): 0.296 Pa (0.00222 mm Hg)
Log Koa (Koawin est ): 6.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-005
Octanol/air (Koa) model: 9.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000366
Mackay model : 0.00081
Octanol/air (Koa) model: 7.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.0853 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.709 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000588 (Junge-Pankow, Mackay avg)
7.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3187 L/kg (MCI method)
Log Koc: 3.503 (MCI method)
Koc : 1.415E+004 L/kg (Kow method)
Log Koc: 4.151 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.592 (BCF = 3908 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2768 days (HL = 1.891 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.819 (BCF = 658.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.883 (BAF = 764.6)
log Kow used: 5.95 (estimated)
Volatilization from Water:
Henry LC: 0.00102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.462 hours
Half-Life from Model Lake : 156.3 hours (6.513 days)
Removal In Wastewater Treatment:
Total removal: 92.10 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.44 percent
Total to Air: 0.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0451 0.261 1000
Water 17.1 360 1000
Soil 81.2 720 1000
Sediment 1.65 3.24e+003 0
Persistence Time: 402 hr