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CAS Number: 35945-70-1
SMILES : CC1CCCC2C1(CC3(C2OC(=O)C)C(=C)COC3(=O))C
CHEM :
MOL FOR: C17 H24 O4
MOL WT : 292.38
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 383.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00025 (Modified Grain method)
Subcooled liquid VP: 2.14E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00286 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.71
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.623 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.43E-007 atm-m3/mole (9.55E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.690E-008 atm-m3/mole (5.766E-003 Pa-m3/mole)
VP: 1.88E-006 mm Hg (source: MPBPVP)
WS: 12.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -4.414 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.964
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5889
Biowin2 (Non-Linear Model) : 0.9726
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4092 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5769 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8146
Biowin6 (MITI Non-Linear Model): 0.6648
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3562
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00285 Pa (2.14E-005 mm Hg)
Log Koa (Koawin est ): 7.964
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00105
Octanol/air (Koa) model: 2.26E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0366
Mackay model : 0.0776
Octanol/air (Koa) model: 0.0018
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.1276 E-12 cm3/molecule-sec
Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.941 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.0571 (Junge-Pankow, Mackay avg)
0.0018 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1334 L/kg (MCI method)
Log Koc: 3.125 (MCI method)
Koc : 572.2 L/kg (Kow method)
Log Koc: 2.758 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec
Kb Half-Life at pH 8: 84.020 days
Kb Half-Life at pH 7: 2.300 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.007 (BCF = 101.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2149 days (HL = 0.06097 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.392 (BCF = 24.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.392 (BAF = 24.64)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 9.43E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1063 hours (44.31 days)
Half-Life from Model Lake : 1.174E+004 hours (489.3 days)
Removal In Wastewater Treatment:
Total removal: 14.26 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.02 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.142 3.34 1000
Water 17.9 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.34 8.1e+003 0
Persistence Time: 1.07e+003 hr