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CAS Number: 85762-21-6
SMILES : CCC=CCCOC(=O)CC(C)O
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) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00104 (Modified Grain method)
VP (Pa, 25 deg C) : 0.139 (Modified Grain method)
Subcooled liquid VP: 0.00109 mm Hg (25 deg C, Mod-Grain method)
: 0.146 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2905
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4446 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-008 atm-m3/mole (4.15E-003 Pa-m3/mole)
Group Method: 6.29E-009 atm-m3/mole (6.37E-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: 8.773E-008 atm-m3/mole (8.890E-003 Pa-m3/mole)
VP: 0.00104 mm Hg (source: MPBPVP)
WS: 2.91E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -5.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.836
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1002
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3861 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2065 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8231
Biowin6 (MITI Non-Linear Model): 0.9100
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4549
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): 0.145 Pa (0.00109 mm Hg)
Log Koa (Koawin est ): 7.836
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-005
Octanol/air (Koa) model: 1.68E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000745
Mackay model : 0.00165
Octanol/air (Koa) model: 0.00134
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.5033 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.1033 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.665 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):
0.0012 (Junge-Pankow, Mackay avg)
0.00134 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.78 L/kg (MCI method)
Log Koc: 1.198 (MCI method)
Koc : 38.68 L/kg (Kow method)
Log Koc: 1.588 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.945E-002 L/mol-sec
Kb Half-Life at pH 8: 100.968 days
Kb Half-Life at pH 7: 2.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.025 (BCF = 10.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5769 days (HL = 0.02649 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.693 (BCF = 4.936)
Log BAF Arnot-Gobas method (upper trophic) = 0.693 (BAF = 4.936)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 6.29E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.27E+005 hours (5293 days)
Half-Life from Model Lake : 1.386E+006 hours (5.775E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 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 0.112 1.35 1000
Water 30.5 208 1000
Soil 69.3 416 1000
Sediment 0.0706 1.87e+003 0
Persistence Time: 327 hr