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CAS Number: 56687-75-3
SMILES : CC1(CCC2C3(CCCC(C3CCC2(O1)C)(C)C(=O)OC)C)C=C
CHEM :
MOL FOR: C21 H34 O3
MOL WT : 334.50
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 362.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.36E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000714 (Modified Grain method)
Subcooled liquid VP: 6.57E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00876 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1475
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.31033 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-006 atm-m3/mole (2.07E-001 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: 1.599E-005 atm-m3/mole (1.621E+000 Pa-m3/mole)
VP: 5.36E-006 mm Hg (source: MPBPVP)
WS: 0.147 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -4.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.599
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3206
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7430 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9706 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5163
Biowin6 (MITI Non-Linear Model): 0.1657
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9659
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): 0.00876 Pa (6.57E-005 mm Hg)
Log Koa (Koawin est ): 9.599
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000342
Octanol/air (Koa) model: 0.000975
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0122
Mackay model : 0.0267
Octanol/air (Koa) model: 0.0724
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.7938 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.260 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0194 (Junge-Pankow, Mackay avg)
0.0724 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.721E+004 L/kg (MCI method)
Log Koc: 4.236 (MCI method)
Koc : 6640 L/kg (Kow method)
Log Koc: 3.822 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.311 (BCF = 2046 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1938 days (HL = 1.562 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.779 (BCF = 601.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.797 (BAF = 626.6)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 2.04E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 526.8 hours (21.95 days)
Half-Life from Model Lake : 5900 hours (245.8 days)
Removal In Wastewater Treatment:
Total removal: 88.53 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.78 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0402 4.39 1000
Water 5.41 4.32e+003 1000
Soil 83.6 8.64e+003 1000
Sediment 10.9 3.89e+004 0
Persistence Time: 4.96e+003 hr