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CAS Number: 14002-93-8
SMILES : Cc1cc2c(cc1)C(=C(C(=O)O2)C)C
CHEM :
MOL FOR: C12 H12 O2
MOL WT : 188.23
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 330.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.55E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0127 (Modified Grain method)
Subcooled liquid VP: 0.000386 mm Hg (25 deg C, Mod-Grain method)
: 0.0515 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 101.5
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.142 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-005 atm-m3/mole (1.91E+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: 2.330E-007 atm-m3/mole (2.361E-002 Pa-m3/mole)
VP: 9.55E-005 mm Hg (source: MPBPVP)
WS: 102 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.264
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8868
Biowin2 (Non-Linear Model) : 0.9933
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8486 (weeks )
Biowin4 (Primary Survey Model) : 3.7366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5628
Biowin6 (MITI Non-Linear Model): 0.5608
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1907
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0515 Pa (0.000386 mm Hg)
Log Koa (Koawin est ): 6.264
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.83E-005
Octanol/air (Koa) model: 4.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0021
Mackay model : 0.00464
Octanol/air (Koa) model: 3.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.8436 E-12 cm3/molecule-sec
Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.927 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.00337 (Junge-Pankow, Mackay avg)
3.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 548.7 L/kg (MCI method)
Log Koc: 2.739 (MCI method)
Koc : 399.8 L/kg (Kow method)
Log Koc: 2.602 (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 = 1.748 (BCF = 56.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3607 days (HL = 0.4359 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.914 (BCF = 82.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.914 (BAF = 82.08)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 44.13 hours (1.839 days)
Half-Life from Model Lake : 596.4 hours (24.85 days)
Removal In Wastewater Treatment:
Total removal: 8.12 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.01 percent
Total to Air: 0.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0336 0.294 1000
Water 24.4 360 1000
Soil 75.1 720 1000
Sediment 0.518 3.24e+003 0
Persistence Time: 448 hr