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CAS Number: 119139-54-7
SMILES : O=C2C(=C(O)c1c(c(c(cc1)C)CCCC(C)C)C2(=O))C(C)C
CHEM :
MOL FOR: C20 H26 O3
MOL WT : 314.43
------------------------------ 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) = 6.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 458.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.98E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.3E-009 (Modified Grain method)
Subcooled liquid VP: 3.42E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.56E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05574
log Kow used: 6.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0097442 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-011 atm-m3/mole (1.71E-006 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: 5.181E-010 atm-m3/mole (5.249E-005 Pa-m3/mole)
VP: 6.98E-011 mm Hg (source: MPBPVP)
WS: 0.0557 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.16 (KowWin est)
Log Kaw used: -9.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.323
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8659
Biowin2 (Non-Linear Model) : 0.6933
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5146 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3865 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0608
Biowin6 (MITI Non-Linear Model): 0.0123
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3136
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): 4.56E-007 Pa (3.42E-009 mm Hg)
Log Koa (Koawin est ): 15.323
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.58
Octanol/air (Koa) model: 516
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.8365 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.429 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.58 L/kg (MCI method)
Log Koc: 1.677 (MCI method)
Koc : 2900 L/kg (Kow method)
Log Koc: 3.462 (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 = 3.730 (BCF = 5365 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6688 days (HL = 4.665 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.153 (BCF = 1423)
Log BAF Arnot-Gobas method (upper trophic) = 3.533 (BAF = 3412)
log Kow used: 6.16 (estimated)
Volatilization from Water:
Henry LC: 1.68E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.18E+007 hours (2.575E+006 days)
Half-Life from Model Lake : 6.741E+008 hours (2.809E+007 days)
Removal In Wastewater Treatment:
Total removal: 92.73 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.96 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 0.03 1.42 1000
Water 24.6 900 1000
Soil 75.2 1.8e+003 1000
Sediment 0.0959 8.1e+003 0
Persistence Time: 1.14e+003 hr