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CAS Number: 211238-85-6
SMILES : CC(C(=O)OCCC(C)CCC=C(C)C)O
CHEM :
MOL FOR: C13 H24 O3
MOL WT : 228.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0166 (Modified Grain method)
Subcooled liquid VP: 0.000133 mm Hg (25 deg C, Mod-Grain method)
: 0.0177 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 100.4
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 367.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.83E-004 atm-m3/mole (4.89E+001 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: 3.711E-007 atm-m3/mole (3.760E-002 Pa-m3/mole)
VP: 0.000124 mm Hg (source: MPBPVP)
WS: 100 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -1.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.215
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9718
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9948 (weeks )
Biowin4 (Primary Survey Model) : 3.8767 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6419
Biowin6 (MITI Non-Linear Model): 0.7328
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5211
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): 0.0177 Pa (0.000133 mm Hg)
Log Koa (Koawin est ): 5.215
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000169
Octanol/air (Koa) model: 4.03E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00607
Mackay model : 0.0134
Octanol/air (Koa) model: 3.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.4995 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.303 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00971 (Junge-Pankow, Mackay avg)
3.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.18 L/kg (MCI method)
Log Koc: 1.858 (MCI method)
Koc : 245.2 L/kg (Kow method)
Log Koc: 2.390 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.482E-001 L/mol-sec
Kb Half-Life at pH 8: 8.460 days
Kb Half-Life at pH 7: 84.602 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.985 (BCF = 96.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0713 days (HL = 0.08486 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.517 (BCF = 32.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.517 (BAF = 32.85)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 0.000483 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.374 hours
Half-Life from Model Lake : 163.5 hours (6.813 days)
Removal In Wastewater Treatment:
Total removal: 27.69 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 12.03 percent
Total to Air: 15.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.191 0.514 1000
Water 32.3 360 1000
Soil 67.4 720 1000
Sediment 0.154 3.24e+003 0
Persistence Time: 238 hr