SMILES : C1C=CCCCC(=O)OCCCCCCC1
CHEM : Oils, ambrette
CAS NUM: 008015-62-1
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 353.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00011 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.815
log Kow used: 4.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64.194 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.53E-003 atm-m3/mole
Group Method: 1.51E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.584E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.39 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.594
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8149
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8436 (weeks )
Biowin4 (Primary Survey Model) : 3.7530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6178
Biowin6 (MITI Non-Linear Model): 0.7602
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4593
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): 0.0147 Pa (0.00011 mm Hg)
Log Koa (Koawin est ): 5.594
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000205
Octanol/air (Koa) model: 9.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00733
Mackay model : 0.0161
Octanol/air (Koa) model: 7.71E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.7832 E-12 cm3/molecule-sec
Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.813 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): 0.0117 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3250
Log Koc: 3.512
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.680 (BCF = 479)
log Kow used: 4.39 (estimated)
Volatilization from Water:
Henry LC: 0.000151 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.09 hours
Half-Life from Model Lake : 205.6 hours (8.568 days)
Removal In Wastewater Treatment:
Total removal: 52.49 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 48.65 percent
Total to Air: 3.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.129 0.997 1000
Water 18.6 360 1000
Soil 75.7 720 1000
Sediment 5.58 3.24e+003 0
Persistence Time: 456 hr