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CAS Num: 068213-85-4
SMILES : O(C(Oc(c(OC)cc(c1)CC=C)c1)C)C
CHEM : Benzene, 2-methoxy-1-(1-methoxyethoxy)-4-(2-propenyl)-
MOL FOR: C13 H18 O3
MOL WT : 222.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 287.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00177 (Modified Grain method)
VP (Pa, 25 deg C) : 0.235 (Modified Grain method)
Subcooled liquid VP: 0.00369 mm Hg (25 deg C, Mod-Grain method)
: 0.493 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 63.55
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.491 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.25E-007 atm-m3/mole (4.30E-002 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: 8.146E-006 atm-m3/mole (8.254E-001 Pa-m3/mole)
VP: 0.00177 mm Hg (source: MPBPVP)
WS: 63.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -4.760 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.950
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6129
Biowin2 (Non-Linear Model) : 0.8171
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5082 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6030 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3809
Biowin6 (MITI Non-Linear Model): 0.2548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0984
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): 0.492 Pa (0.00369 mm Hg)
Log Koa (Koawin est ): 7.950
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.1E-006
Octanol/air (Koa) model: 2.19E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00022
Mackay model : 0.000488
Octanol/air (Koa) model: 0.00175
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.3819 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.558 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):
0.000354 (Junge-Pankow, Mackay avg)
0.00175 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 243.9 L/kg (MCI method)
Log Koc: 2.387 (MCI method)
Koc : 513.8 L/kg (Kow method)
Log Koc: 2.711 (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 v3.00):
Log BCF from regression-based method = 1.770 (BCF = 58.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2361 days (HL = 0.5807 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.987 (BCF = 97.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.987 (BAF = 97.05)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 4.25E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2055 hours (85.64 days)
Half-Life from Model Lake : 2.255E+004 hours (939.5 days)
Removal In Wastewater Treatment:
Total removal: 7.69 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.53 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.127 2.74 1000
Water 20.7 900 1000
Soil 78.9 1.8e+003 1000
Sediment 0.29 8.1e+003 0
Persistence Time: 997 hr