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CAS Number: 29907-57-1
SMILES : CCCCCC(C=CC(C(CCCCCCCC(=O)O)O)O)O
CHEM :
MOL FOR: C18 H34 O5
MOL WT : 330.47
------------------------------ 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) = 3.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 483.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-010 (Modified Grain method)
Subcooled liquid VP: 6.6E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.81E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.84
log Kow used: 3.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1620.3 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 : 2.19E-012 atm-m3/mole (2.22E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.214E-014 atm-m3/mole (2.243E-009 Pa-m3/mole)
VP: 1.01E-012 mm Hg (source: MPBPVP)
WS: 19.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (KowWin est)
Log Kaw used: -10.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.568
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2475
Biowin2 (Non-Linear Model) : 0.9846
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6117 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4139 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7979
Biowin6 (MITI Non-Linear Model): 0.8367
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6651
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): 8.8E-009 Pa (6.6E-011 mm Hg)
Log Koa (Koawin est ): 13.568
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 341
Octanol/air (Koa) model: 9.08
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.2111 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 106.8111 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.294 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.202 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):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 114 L/kg (MCI method)
Log Koc: 2.057 (MCI method)
Koc : 19.05 L/kg (Kow method)
Log Koc: 1.280 (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) = -0.9375 days (HL = 0.1155 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.634 (BCF = 43.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.634 (BAF = 43.08)
log Kow used: 3.52 (estimated)
Volatilization from Water:
Henry LC: 2.19E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.86E+008 hours (2.025E+007 days)
Half-Life from Model Lake : 5.302E+009 hours (2.209E+008 days)
Removal In Wastewater Treatment:
Total removal: 13.49 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.31 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 0.161 1.16 1000
Water 27.7 208 1000
Soil 72 416 1000
Sediment 0.151 1.87e+003 0
Persistence Time: 297 hr