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CAS Number: 122757-60-2
SMILES : CC12CCCC(C1CCC3(C2CCC(O3)(CO)C=C)C)(C)C
CHEM :
MOL FOR: C20 H34 O2
MOL WT : 306.49
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-005 (Modified Grain method)
Subcooled liquid VP: 1.54E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000206 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.922
log Kow used: 5.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8348 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.16E-008 atm-m3/mole (4.21E-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: 2.371E-008 atm-m3/mole (2.402E-003 Pa-m3/mole)
VP: 1.13E-007 mm Hg (source: MPBPVP)
WS: 1.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (KowWin est)
Log Kaw used: -5.769 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.779
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3227
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8247 (months )
Biowin4 (Primary Survey Model) : 2.9115 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4660
Biowin6 (MITI Non-Linear Model): 0.1371
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8994
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): 0.000205 Pa (1.54E-006 mm Hg)
Log Koa (Koawin est ): 10.779
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0146
Octanol/air (Koa) model: 0.0148
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.345
Mackay model : 0.539
Octanol/air (Koa) model: 0.541
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.8490 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.892 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):
0.442 (Junge-Pankow, Mackay avg)
0.541 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5430 L/kg (MCI method)
Log Koc: 3.735 (MCI method)
Koc : 1564 L/kg (Kow method)
Log Koc: 3.194 (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 = 2.972 (BCF = 936.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5856 days (HL = 3.851 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.128 (BCF = 1342)
Log BAF Arnot-Gobas method (upper trophic) = 3.158 (BAF = 1439)
log Kow used: 5.01 (estimated)
Volatilization from Water:
Henry LC: 4.16E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.464E+004 hours (1027 days)
Half-Life from Model Lake : 2.69E+005 hours (1.121E+004 days)
Removal In Wastewater Treatment:
Total removal: 78.02 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.34 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 0.0695 3.69 1000
Water 11.7 1.44e+003 1000
Soil 83.5 2.88e+003 1000
Sediment 4.7 1.3e+004 0
Persistence Time: 1.94e+003 hr