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CAS Number: 79473-24-8
SMILES : C=CCC=CCC=CCCCCCCCc1cc(cc(c1)O)O
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): 436.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65E-007 (Modified Grain method)
Subcooled liquid VP: 4.03E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.37E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007032
log Kow used: 7.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.040551 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-009 atm-m3/mole (1.99E-004 Pa-m3/mole)
Group Method: 2.62E-010 atm-m3/mole (2.66E-005 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: 7.296E-008 atm-m3/mole (7.393E-003 Pa-m3/mole)
VP: 1.24E-009 mm Hg (source: MPBPVP)
WS: 0.00703 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: -7.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8841
Biowin2 (Non-Linear Model) : 0.7186
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5421 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4049 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3126
Biowin6 (MITI Non-Linear Model): 0.1539
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2827
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): 5.37E-006 Pa (4.03E-008 mm Hg)
Log Koa (Koawin est ): 14.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.558
Octanol/air (Koa) model: 238
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.953
Mackay model : 0.978
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 350.6109 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 365.8109 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.965 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.052 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.200001 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 41.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 60.671 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 40.054 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.965 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.8E+006 L/kg (MCI method)
Log Koc: 6.255 (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 = 3.092 (BCF = 1236 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2340 days (HL = 1.714 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.624 (BCF = 42.04)
Log BAF Arnot-Gobas method (upper trophic) = 2.318 (BAF = 208)
log Kow used: 7.89 (estimated)
Volatilization from Water:
Henry LC: 2.62E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.963E+006 hours (1.651E+005 days)
Half-Life from Model Lake : 4.323E+007 hours (1.801E+006 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 0.00639 0.425 1000
Water 4.02 900 1000
Soil 39 1.8e+003 1000
Sediment 57 8.1e+003 0
Persistence Time: 2.59e+003 hr