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CAS Number: 16833-56-0
SMILES : CCCCCC=CCC1C(O1)CCCCCCCC(=O)O
CHEM :
MOL FOR: C18 H32 O3
MOL WT : 296.45
------------------------------ 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) = 6.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.6E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.46E-005 (Modified Grain method)
Subcooled liquid VP: 8.81E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00117 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.158
log Kow used: 6.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.42151 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono acid subst-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.51E-008 atm-m3/mole (5.59E-003 Pa-m3/mole)
Group Method: 6.58E-009 atm-m3/mole (6.67E-004 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: 1.383E-006 atm-m3/mole (1.401E-001 Pa-m3/mole)
VP: 5.6E-007 mm Hg (source: MPBPVP)
WS: 0.158 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.21 (KowWin est)
Log Kaw used: -5.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.857
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4402
Biowin2 (Non-Linear Model) : 0.1049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1983 (weeks )
Biowin4 (Primary Survey Model) : 4.0649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6435
Biowin6 (MITI Non-Linear Model): 0.4916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6120
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): 0.00117 Pa (8.81E-006 mm Hg)
Log Koa (Koawin est ): 11.857
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00255
Octanol/air (Koa) model: 0.177
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0845
Mackay model : 0.17
Octanol/air (Koa) model: 0.934
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.4159 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 81.0159 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.584 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):
0.127 (Junge-Pankow, Mackay avg)
0.934 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2751 L/kg (MCI method)
Log Koc: 3.440 (MCI method)
Koc : 3163 L/kg (Kow method)
Log Koc: 3.500 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.619E-002 L/mol-sec
Ka Half-Life at pH 7: 3.318 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7618 days (HL = 5.778 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.226 (BCF = 1683)
Log BAF Arnot-Gobas method (upper trophic) = 3.748 (BAF = 5604)
log Kow used: 6.21 (estimated)
Volatilization from Water:
Henry LC: 5.51E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.83E+004 hours (762.4 days)
Half-Life from Model Lake : 1.997E+005 hours (8323 days)
Removal In Wastewater Treatment:
Total removal: 92.87 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.10 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 0.116 1.32 1000
Water 23.2 360 1000
Soil 74.8 720 1000
Sediment 1.89 3.24e+003 0
Persistence Time: 493 hr