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CAS Num: 014481-55-1
SMILES : C1(C)=CCC(C(C)(C)OC(=O)CCCC)CC1
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 288.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00195 (Modified Grain method)
VP (Pa, 25 deg C) : 0.26 (Modified Grain method)
Subcooled liquid VP: 0.00353 mm Hg (25 deg C, Mod-Grain method)
: 0.471 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.299
log Kow used: 5.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0095 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.41E-003 atm-m3/mole (2.44E+002 Pa-m3/mole)
Group Method: 2.87E-004 atm-m3/mole (2.91E+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: 2.046E-003 atm-m3/mole (2.073E+002 Pa-m3/mole)
VP: 0.00195 mm Hg (source: MPBPVP)
WS: 0.299 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.81 (KowWin est)
Log Kaw used: -1.006 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7327
Biowin2 (Non-Linear Model) : 0.9786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8988 (weeks )
Biowin4 (Primary Survey Model) : 3.8484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6420
Biowin6 (MITI Non-Linear Model): 0.6140
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2785
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): 0.471 Pa (0.00353 mm Hg)
Log Koa (Koawin est ): 6.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.37E-006
Octanol/air (Koa) model: 1.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00023
Mackay model : 0.00051
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.7766 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.313 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):
0.00037 (Junge-Pankow, Mackay avg)
0.000129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2812 L/kg (MCI method)
Log Koc: 3.449 (MCI method)
Koc : 1.184E+004 L/kg (Kow method)
Log Koc: 4.073 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.302E-003 L/mol-sec
Kb Half-Life at pH 8: 4.143 years
Kb Half-Life at pH 7: 41.428 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.501 (BCF = 3168 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0658 days (HL = 1.164 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.632 (BCF = 428.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.651 (BAF = 448.2)
log Kow used: 5.81 (estimated)
Volatilization from Water:
Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.725 hours
Half-Life from Model Lake : 181 hours (7.542 days)
Removal In Wastewater Treatment:
Total removal: 91.23 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.06 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0767 0.514 1000
Water 18.6 360 1000
Soil 79.8 720 1000
Sediment 1.61 3.24e+003 0
Persistence Time: 425 hr