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CAS Number: 329925-33-9
SMILES : O=C1CCCCCCCC=CCC(C)CCO1
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 4.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.89E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00919 (Modified Grain method)
Subcooled liquid VP: 7E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00934 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.148
log Kow used: 4.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.648 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-003 atm-m3/mole (2.06E+002 Pa-m3/mole)
Group Method: 2.56E-004 atm-m3/mole (2.60E+001 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: 1.006E-005 atm-m3/mole (1.019E+000 Pa-m3/mole)
VP: 6.89E-005 mm Hg (source: MPBPVP)
WS: 2.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.81 (KowWin est)
Log Kaw used: -1.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8082
Biowin2 (Non-Linear Model) : 0.9760
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8126 (weeks )
Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5692
Biowin6 (MITI Non-Linear Model): 0.5993
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3794
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): 0.00933 Pa (7E-005 mm Hg)
Log Koa (Koawin est ): 5.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000321
Octanol/air (Koa) model: 1.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0115
Mackay model : 0.0251
Octanol/air (Koa) model: 1.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.4725 E-12 cm3/molecule-sec
Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.771 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.0183 (Junge-Pankow, Mackay avg)
1.52E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4200 L/kg (MCI method)
Log Koc: 3.623 (MCI method)
Koc : 3312 L/kg (Kow method)
Log Koc: 3.520 (Kow method)
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 = 2.839 (BCF = 690.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0133 days (HL = 0.9697 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.582 (BCF = 381.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.583 (BAF = 383.1)
log Kow used: 4.81 (estimated)
Volatilization from Water:
Henry LC: 0.000256 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.106 hours
Half-Life from Model Lake : 185.2 hours (7.715 days)
Removal In Wastewater Treatment:
Total removal: 72.21 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.76 percent
Total to Air: 2.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.143 0.991 1000
Water 18.3 360 1000
Soil 79.1 720 1000
Sediment 2.38 3.24e+003 0
Persistence Time: 432 hr