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CAS Number: 6309-54-2
SMILES : O=C(OCCc1ccccc1)CCCCCCCCCCC
CHEM :
MOL FOR: C20 H32 O2
MOL WT : 304.48
------------------------------ 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) = 7.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.08E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000678 (Modified Grain method)
Subcooled liquid VP: 3.32E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00442 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004704
log Kow used: 7.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0021074 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-004 atm-m3/mole (3.24E+001 Pa-m3/mole)
Group Method: 1.04E-004 atm-m3/mole (1.06E+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: 4.327E-004 atm-m3/mole (4.384E+001 Pa-m3/mole)
VP: 5.08E-006 mm Hg (source: MPBPVP)
WS: 0.0047 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.48 (KowWin est)
Log Kaw used: -1.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0680
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9120 (weeks )
Biowin4 (Primary Survey Model) : 3.8428 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6794
Biowin6 (MITI Non-Linear Model): 0.8025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5158
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): 0.00443 Pa (3.32E-005 mm Hg)
Log Koa (Koawin est ): 9.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000678
Octanol/air (Koa) model: 0.000569
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0239
Mackay model : 0.0514
Octanol/air (Koa) model: 0.0435
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8086 E-12 cm3/molecule-sec
Half-Life = 0.514 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.168 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0377 (Junge-Pankow, Mackay avg)
0.0435 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.836E+004 L/kg (MCI method)
Log Koc: 4.946 (MCI method)
Koc : 9.929E+004 L/kg (Kow method)
Log Koc: 4.997 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.512E-002 L/mol-sec
Kb Half-Life at pH 8: 228.393 days
Kb Half-Life at pH 7: 6.253 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.291 (BCF = 1954 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0907 days (HL = 0.8115 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.669 (BCF = 46.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.874 (BAF = 74.76)
log Kow used: 7.48 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.6 hours
Half-Life from Model Lake : 272.9 hours (11.37 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.975 12.3 1000
Water 17.7 360 1000
Soil 63.7 720 1000
Sediment 17.6 3.24e+003 0
Persistence Time: 550 hr