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CAS Number: 81456-97-5
SMILES : CC1CCC(=C)C(C1(C)C)CCC(=CCCC2(C(C(=C(C)C(=O))CCC2(C)O)CCCO)C)C
CHEM :
MOL FOR: C31 H52 O3
MOL WT : 472.76
------------------------------ 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) = 10.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 543.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.4E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86E-012 (Modified Grain method)
Subcooled liquid VP: 2.42E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.23E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.317e-006
log Kow used: 10.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0019131 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.90E-008 atm-m3/mole (3.95E-003 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: 6.613E-009 atm-m3/mole (6.700E-004 Pa-m3/mole)
VP: 1.4E-014 mm Hg (source: MPBPVP)
WS: 1.32E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.43 (KowWin est)
Log Kaw used: -5.797 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.227
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4140
Biowin2 (Non-Linear Model) : 0.3599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7004 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0314 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5647
Biowin6 (MITI Non-Linear Model): 0.0838
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8686
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): 3.23E-010 Pa (2.42E-012 mm Hg)
Log Koa (Koawin est ): 16.227
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E+003
Octanol/air (Koa) model: 4.14E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 223.1679 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.575 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 51.889500 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.803 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.004E+004 L/kg (MCI method)
Log Koc: 4.602 (MCI method)
Koc : 4.386E+005 L/kg (Kow method)
Log Koc: 5.642 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.846 (BCF = 70.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3511 days (HL = 224.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.068 (BCF = 11.69)
Log BAF Arnot-Gobas method (upper trophic) = 4.571 (BAF = 3.727e+004)
log Kow used: 10.43 (estimated)
Volatilization from Water:
Henry LC: 3.9E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.264E+004 hours (1360 days)
Half-Life from Model Lake : 3.563E+005 hours (1.485E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00381 0.363 1000
Water 6.44 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.0242 3.89e+004 0
Persistence Time: 4.48e+003 hr