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CAS Number: 67814-27-1
SMILES : CC1=CCCC(=CCC(CCC(=CCC1)C)(C(C)C)O)C
CHEM :
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ 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) = 7.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.16E-005 (Modified Grain method)
Subcooled liquid VP: 1.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000175 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007695
log Kow used: 7.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2529 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-004 atm-m3/mole (2.93E+001 Pa-m3/mole)
Group Method: 7.56E-006 atm-m3/mole (7.66E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.047E-006 atm-m3/mole (8.153E-001 Pa-m3/mole)
VP: 1.62E-007 mm Hg (source: MPBPVP)
WS: 0.00769 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.93 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4253
Biowin2 (Non-Linear Model) : 0.0552
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2752 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0236
Biowin6 (MITI Non-Linear Model): 0.0236
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1225
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): 0.000175 Pa (1.31E-006 mm Hg)
Log Koa (Koawin est ): 9.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0172
Octanol/air (Koa) model: 0.00177
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.383
Mackay model : 0.579
Octanol/air (Koa) model: 0.124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 282.6134 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.250 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.481 (Junge-Pankow, Mackay avg)
0.124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.555E+004 L/kg (MCI method)
Log Koc: 4.407 (MCI method)
Koc : 7.943E+004 L/kg (Kow method)
Log Koc: 4.900 (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 = 3.671 (BCF = 4684 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8599 days (HL = 72.43 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.057 (BCF = 1139)
Log BAF Arnot-Gobas method (upper trophic) = 6.155 (BAF = 1.427e+006)
log Kow used: 7.93 (estimated)
Volatilization from Water:
Henry LC: 7.56E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 133.7 hours (5.572 days)
Half-Life from Model Lake : 1602 hours (66.74 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.00754 0.173 1000
Water 16.7 900 1000
Soil 78.5 1.8e+003 1000
Sediment 4.78 8.1e+003 0
Persistence Time: 1.1e+003 hr