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CAS Number: 3964-70-3
SMILES : CCCCC(CC)C(=O)OCC(CC)(CCCC)CO
CHEM :
MOL FOR: C17 H34 O3
MOL WT : 286.46
------------------------------ 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) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00014 (Modified Grain method)
Subcooled liquid VP: 5E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000667 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7871
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3247 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-007 atm-m3/mole (3.43E-002 Pa-m3/mole)
Group Method: 3.01E-007 atm-m3/mole (3.05E-002 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: 5.028E-007 atm-m3/mole (5.095E-002 Pa-m3/mole)
VP: 1.05E-006 mm Hg (source: MPBPVP)
WS: 0.787 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: -4.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.458
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9770
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2509 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1776 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8775
Biowin6 (MITI Non-Linear Model): 0.9151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0532
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): 0.000667 Pa (5E-006 mm Hg)
Log Koa (Koawin est ): 10.458
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0045
Octanol/air (Koa) model: 0.00705
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.14
Mackay model : 0.265
Octanol/air (Koa) model: 0.361
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.8254 E-12 cm3/molecule-sec
Half-Life = 0.600 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.200 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.202 (Junge-Pankow, Mackay avg)
0.361 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 958.7 L/kg (MCI method)
Log Koc: 2.982 (MCI method)
Koc : 3512 L/kg (Kow method)
Log Koc: 3.546 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.421E-004 L/mol-sec
Kb Half-Life at pH 8: 40.513 years
Kb Half-Life at pH 7: 405.128 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.987 (BCF = 97.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5720 days (HL = 0.2679 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.025 (BCF = 105.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.025 (BAF = 106)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 3.01E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3294 hours (137.2 days)
Half-Life from Model Lake : 3.608E+004 hours (1503 days)
Removal In Wastewater Treatment:
Total removal: 89.42 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.66 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 1.51 14.4 1000
Water 25.1 208 1000
Soil 72.8 416 1000
Sediment 0.584 1.87e+003 0
Persistence Time: 315 hr