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CAS Number: 59861-08-4
SMILES : CC(=CCCC1(C2CCC(O1)(C(C2)O)C)C)C
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 3.89
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0016 (Modified Grain method)
Subcooled liquid VP: 4.84E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00645 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.12
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.12
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.08 mg/L
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.08 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-008 atm-m3/mole (3.23E-003 Pa-m3/mole)
Group Method: 3.22E-009 atm-m3/mole (3.27E-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: 8.936E-008 atm-m3/mole (9.054E-003 Pa-m3/mole)
VP: 1.2E-005 mm Hg (source: MPBPVP)
WS: 42.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -5.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.775
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0776
Biowin2 (Non-Linear Model) : 0.0022
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3995 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3167 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4916
Biowin6 (MITI Non-Linear Model): 0.2236
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5778
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00645 Pa (4.84E-005 mm Hg)
Log Koa (Koawin est ): 9.775
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000465
Octanol/air (Koa) model: 0.00146
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0165
Mackay model : 0.0359
Octanol/air (Koa) model: 0.105
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00645 Pa (4.84E-005 mm Hg)
Log Koa (Koawin est ): 9.775
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000465
Octanol/air (Koa) model: 0.00146
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0165
Mackay model : 0.0359
Octanol/air (Koa) model: 0.105
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.7842 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.918 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):
0.0262 (Junge-Pankow, Mackay avg)
0.105 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.7842 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.918 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):
0.0262 (Junge-Pankow, Mackay avg)
0.105 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 320.6 L/kg (MCI method)
Log Koc: 2.506 (MCI method)
Koc : 375.6 L/kg (Kow method)
Log Koc: 2.575 (Kow method)
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 320.6 L/kg (MCI method)
Log Koc: 2.506 (MCI method)
Koc : 375.6 L/kg (Kow method)
Log Koc: 2.575 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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 = 2.235 (BCF = 171.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4553 days (HL = 2.853 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.686 (BCF = 485.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.688 (BAF = 487)
log Kow used: 3.89 (estimated)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.235 (BCF = 171.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4553 days (HL = 2.853 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.686 (BCF = 485.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.688 (BAF = 487)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 3.19E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.834E+004 hours (1181 days)
Half-Life from Model Lake : 3.093E+005 hours (1.289E+004 days)
Volatilization from Water:
Henry LC: 3.19E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.834E+004 hours (1181 days)
Half-Life from Model Lake : 3.093E+005 hours (1.289E+004 days)
Removal In Wastewater Treatment:
Total removal: 25.31 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.02 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 0.0208 0.474 1000
Water 19.6 900 1000
Soil 80 1.8e+003 1000
Sediment 0.353 8.1e+003 0
Persistence Time: 1.04e+003 hr