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CAS Number: 41756-43-8
SMILES : CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)CO)C)C=O
CHEM :
MOL FOR: C20 H32 O2
MOL WT : 304.48
------------------------------ 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) = 4.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.83E-006 (Modified Grain method)
Subcooled liquid VP: 3.4E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.53E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.197
log Kow used: 4.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7358 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-008 atm-m3/mole (1.56E-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: 2.657E-009 atm-m3/mole (2.692E-004 Pa-m3/mole)
VP: 2.12E-008 mm Hg (source: MPBPVP)
WS: 3.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.76 (KowWin est)
Log Kaw used: -6.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4942
Biowin2 (Non-Linear Model) : 0.8598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0722 (months )
Biowin4 (Primary Survey Model) : 3.2742 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8593
Biowin6 (MITI Non-Linear Model): 0.6813
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9667
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): 4.53E-005 Pa (3.4E-007 mm Hg)
Log Koa (Koawin est ): 10.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0662
Octanol/air (Koa) model: 0.0224
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.705
Mackay model : 0.841
Octanol/air (Koa) model: 0.642
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.0635 E-12 cm3/molecule-sec
Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.137 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.773 (Junge-Pankow, Mackay avg)
0.642 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1370 L/kg (MCI method)
Log Koc: 3.137 (MCI method)
Koc : 826.6 L/kg (Kow method)
Log Koc: 2.917 (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 = 2.810 (BCF = 645.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7298 days (HL = 5.368 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.197 (BCF = 1574)
Log BAF Arnot-Gobas method (upper trophic) = 3.229 (BAF = 1693)
log Kow used: 4.76 (estimated)
Volatilization from Water:
Henry LC: 1.54E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.634E+004 hours (2764 days)
Half-Life from Model Lake : 7.239E+005 hours (3.016E+004 days)
Removal In Wastewater Treatment:
Total removal: 68.67 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.06 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 0.073 4.27 1000
Water 12.4 1.44e+003 1000
Soil 86.4 2.88e+003 1000
Sediment 1.13 1.3e+004 0
Persistence Time: 1.93e+003 hr