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CAS Number: 106541-97-3
SMILES : C(CCCC(=O)O)CCC=CCO
CHEM :
MOL FOR: C10 H18 O3
MOL WT : 186.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 335.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.25E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0003 (Modified Grain method)
Subcooled liquid VP: 1.32E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00175 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4173
log Kow used: 2.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6501.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-010 atm-m3/mole (1.72E-005 Pa-m3/mole)
Group Method: 3.22E-011 atm-m3/mole (3.27E-006 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: 1.321E-010 atm-m3/mole (1.339E-005 Pa-m3/mole)
VP: 2.25E-006 mm Hg (source: MPBPVP)
WS: 4.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (KowWin est)
Log Kaw used: -8.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.498
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8903
Biowin2 (Non-Linear Model) : 0.8933
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3122 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0940 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8586
Biowin6 (MITI Non-Linear Model): 0.9130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1905
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): 0.00176 Pa (1.32E-005 mm Hg)
Log Koa (Koawin est ): 10.498
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0017
Octanol/air (Koa) model: 0.00773
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.058
Mackay model : 0.12
Octanol/air (Koa) model: 0.382
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.9916 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 75.5916 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.089 (Junge-Pankow, Mackay avg)
0.382 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 10.93 L/kg (Kow method)
Log Koc: 1.039 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6110 days (HL = 0.2449 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.265 (BCF = 18.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.265 (BAF = 18.4)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 3.22E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.481E+007 hours (1.034E+006 days)
Half-Life from Model Lake : 2.707E+008 hours (1.128E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00113 1.36 1000
Water 28.2 208 1000
Soil 71.8 416 1000
Sediment 0.0593 1.87e+003 0
Persistence Time: 413 hr