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CAS Number: 3698-23-5
SMILES : COc1cc(c(cc1)CC=C)OC
CHEM :
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0254 (Modified Grain method)
VP (Pa, 25 deg C) : 3.39 (Modified Grain method)
Subcooled liquid VP: 0.0299 mm Hg (25 deg C, Mod-Grain method)
: 3.99 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 52.43
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.606 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-005 atm-m3/mole (2.77E+000 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: 1.136E-004 atm-m3/mole (1.151E+001 Pa-m3/mole)
VP: 0.0254 mm Hg (source: MPBPVP)
WS: 52.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -2.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9812
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6142 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6763 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5607
Biowin6 (MITI Non-Linear Model): 0.5953
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4043
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): 3.99 Pa (0.0299 mm Hg)
Log Koa (Koawin est ): 6.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E-007
Octanol/air (Koa) model: 7.8E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.72E-005
Mackay model : 6.02E-005
Octanol/air (Koa) model: 6.24E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 228.8932 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.561 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
4.37E-005 (Junge-Pankow, Mackay avg)
6.24E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 340.6 L/kg (MCI method)
Log Koc: 2.532 (MCI method)
Koc : 1001 L/kg (Kow method)
Log Koc: 3.001 (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 = 2.008 (BCF = 101.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0428 days (HL = 0.9062 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.275 (BCF = 188.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.275 (BAF = 188.4)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 2.73E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29.99 hours (1.25 days)
Half-Life from Model Lake : 439.1 hours (18.3 days)
Removal In Wastewater Treatment:
Total removal: 15.40 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.93 percent
Total to Air: 1.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0627 1.07 1000
Water 18.6 900 1000
Soil 81 1.8e+003 1000
Sediment 0.354 8.1e+003 0
Persistence Time: 949 hr