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CAS Number: 13956-29-1
SMILES : CC(=C)C1CCC(C)=CC1c2c(O)cc(CCCCC)cc2O
CHEM :
MOL FOR: C21 H30 O2
MOL WT : 314.47
------------------------------ 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) = 8.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.75E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.67E-006 (Modified Grain method)
MP (exp database): 67 deg C
BP (exp database): 188.5 @ 2 mm Hg deg C
Subcooled liquid VP: 6.82E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.1E-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): 0.005509
log Kow used: 8.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13667 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-009 atm-m3/mole (1.15E-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: 2.066E-006 atm-m3/mole (2.093E-001 Pa-m3/mole)
VP: 2.75E-008 mm Hg (source: MPBPVP)
WS: 0.00551 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.01 (KowWin est)
Log Kaw used: -7.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.342
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0472
Biowin2 (Non-Linear Model) : 0.9664
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7656 (weeks )
Biowin4 (Primary Survey Model) : 3.6054 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0760
Biowin6 (MITI Non-Linear Model): 0.0316
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2961
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): 9.09E-006 Pa (6.82E-008 mm Hg)
Log Koa (Koawin est ): 15.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.33
Octanol/air (Koa) model: 540
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.923
Mackay model : 0.963
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 352.0261 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.877 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.943 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.279E+006 L/kg (MCI method)
Log Koc: 6.107 (MCI method)
Koc : 4.891E+005 L/kg (Kow method)
Log Koc: 5.689 (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 = 3.628 (BCF = 4242 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1792 days (HL = 1.511 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.456 (BCF = 28.59)
Log BAF Arnot-Gobas method (upper trophic) = 2.094 (BAF = 124.2)
log Kow used: 8.01 (estimated)
Volatilization from Water:
Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.108E+005 hours (3.795E+004 days)
Half-Life from Model Lake : 9.936E+006 hours (4.14E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0115 0.336 1000
Water 9.13 360 1000
Soil 47.9 720 1000
Sediment 42.9 3.24e+003 0
Persistence Time: 937 hr