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CAS Number: 74683-11-7
SMILES : CC(=CCCC(=CCCC(C)(C=C)c1cc(c(cc1)O)O)C)C
CHEM :
MOL FOR: C21 H30 O2
MOL WT : 314.47
------------------------------ 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) = 7.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 418.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.73E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.64E-007 (Modified Grain method)
Subcooled liquid VP: 1.31E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-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): 0.007014
log Kow used: 7.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.26956 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-009 atm-m3/mole (2.77E-004 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: 3.380E-007 atm-m3/mole (3.425E-002 Pa-m3/mole)
VP: 5.73E-009 mm Hg (source: MPBPVP)
WS: 0.00701 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.89 (KowWin est)
Log Kaw used: -6.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6455
Biowin2 (Non-Linear Model) : 0.2038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4049 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3200 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2276
Biowin6 (MITI Non-Linear Model): 0.0532
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2049
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): 1.75E-005 Pa (1.31E-007 mm Hg)
Log Koa (Koawin est ): 14.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.172
Octanol/air (Koa) model: 171
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.861
Mackay model : 0.932
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 256.3623 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.501 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.150 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.897 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.063E+006 L/kg (MCI method)
Log Koc: 6.027 (MCI method)
Koc : 4.197E+005 L/kg (Kow method)
Log Koc: 5.623 (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 = 3.688 (BCF = 4873 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7804 days (HL = 6.031 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.151 (BCF = 141.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.785 (BAF = 6092)
log Kow used: 7.89 (estimated)
Volatilization from Water:
Henry LC: 2.73E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.803E+005 hours (1.585E+004 days)
Half-Life from Model Lake : 4.149E+006 hours (1.729E+005 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 0.00507 0.242 1000
Water 5.45 900 1000
Soil 41.1 1.8e+003 1000
Sediment 53.5 8.1e+003 0
Persistence Time: 2.19e+003 hr